Pritam Kumar Panda, Ph.D.

Germline SAMD9 and SAMD9L mutations (SAMD9/9Lmut) predispose to myelodysplastic syndromes (MDS) with propensity for somatic rescue. In this study, we investigated a clinically annotated pediatric MDS cohort (n = 669) to define the prevalence, genetic landscape, phenotype, therapy outcome and clonal architecture of SAMD9/9L syndromes. In consecutively diagnosed MDS, germline SAMD9/9Lmut accounted for 8% and were mutually exclusive with GATA2 mutations present in 7% of the cohort. Among… Mehr anzeigen

Germline SAMD9 and SAMD9L mutations (SAMD9/9Lmut) predispose to myelodysplastic syndromes (MDS) with propensity for somatic rescue. In this study, we investigated a clinically annotated pediatric MDS cohort (n = 669) to define the prevalence, genetic landscape, phenotype, therapy outcome and clonal architecture of SAMD9/9L syndromes. In consecutively diagnosed MDS, germline SAMD9/9Lmut accounted for 8% and were mutually exclusive with GATA2 mutations present in 7% of the cohort. Among SAMD9/9Lmut cases, refractory cytopenia was the most prevalent MDS subtype (90%); acquired monosomy 7 was present in 38%; constitutional abnormalities were noted in 57%; and immune dysfunction was present in 28%. The clinical outcome was independent of germline mutations. In total, 67 patients had 58 distinct germline SAMD9/9Lmut clustering to protein middle regions. Despite inconclusive in silico prediction, 94% of SAMD9/9Lmut suppressed HEK293 cell growth, and mutations expressed in CD34+ cells induced overt cell death. Furthermore, we found that 61% of SAMD9/9Lmut patients underwent somatic genetic rescue (SGR) resulting in clonal hematopoiesis, of which 95% was maladaptive (monosomy 7 ± cancer mutations), and 51% had adaptive nature (revertant UPD7q, somatic SAMD9/9Lmut). Finally, bone marrow single-cell DNA sequencing revealed multiple competing SGR events in individual patients. Our findings demonstrate that SGR is common in SAMD9/9Lmut MDS and exemplify the exceptional plasticity of hematopoiesis in children. Weniger anzeigen

The prevalence of respiratory illness caused by the novel SARS-CoV-2 associated with multiple organ failures is spreading rapidly due to its contagious human-to-human transmission and inadequate global healthcare systems. Pharmaceutical re-use, reflecting an effective drug development technique using existing drugs, could shorten the time and reduce the costs relative to de novo drug discovery. We have performed virtual screening of antiviral compounds targeting the spike glycoprotein (S), main… Mehr anzeigen

The prevalence of respiratory illness caused by the novel SARS-CoV-2 associated with multiple organ failures is spreading rapidly due to its contagious human-to-human transmission and inadequate global healthcare systems. Pharmaceutical re-use, reflecting an effective drug development technique using existing drugs, could shorten the time and reduce the costs relative to de novo drug discovery. We have performed virtual screening of antiviral compounds targeting the spike glycoprotein (S), main protease (Mpro), and the SARS-CoV-2 RBD-ACE2 complex of SARS-CoV-2. PC786, an antiviral polymerase inhibitor, showed improved binding affinity toward all the targets. Furthermore, the post-fusion conformation of the trimeric S protein RBD domain with ACE2 revealed conformational changes associated with the PC786 drug binding. The proposed T cell and B cell epitope identification using the immunoinformatics approach could direct the experimental study with a higher probability of discovering appropriate vaccine candidates with fewer experiments and higher reliability. Weniger anzeigen

Juvenile myelomonocytic leukemia (JMML) is a life-threatening myeloproliferative neoplasm of early childhood [1] originating from multipotent hematopoietic stem/progenitor cells [2] that requires allogeneic hematopoietic stem cell transplantation (HSCT) in the majority of cases [3]. We and others have linked the clinical picture and prognosis of JMML to differential DNA methylation patterns in leukemic cells [4,5,6,7]. A retrospective case series documented that treatment with the DNA… Mehr anzeigen

Juvenile myelomonocytic leukemia (JMML) is a life-threatening myeloproliferative neoplasm of early childhood [1] originating from multipotent hematopoietic stem/progenitor cells [2] that requires allogeneic hematopoietic stem cell transplantation (HSCT) in the majority of cases [3]. We and others have linked the clinical picture and prognosis of JMML to differential DNA methylation patterns in leukemic cells [4,5,6,7]. A retrospective case series documented that treatment with the DNA methyltransferase-inhibiting agent azacitidine achieved complete clinical and molecular remissions in children diagnosed with JMML, suggesting superior therapeutic potential of this drug [8]. To generate a preclinical research model for JMML, we have previously established a xenotransplantation system of this leukemia in Rag2–/–γc–/– mice [9]. Transplantation of primary JMML cells resulted in stable xenologous engraftment, reproduced a characteristic JMML phenotype, and sustained serial transplantations for up to 1.5 years [9]. Here we used the xenotransplantation system to study if leukemia-initiating cells determine the aberrant DNA methylation profiles in JMML. We then investigated the antileukemic activity of azacitidine in JMML xenografts in comparison to the cytostatic agent, cytosine arabinoside (cytarabine). The latter is used for cytoreduction in JMML but lacks the ability to induce complete remissions [3]. Weniger anzeigen

Aims: Antibodies against phosphorylcholine (anti-PC) are implicated as protection markers in atherosclerosis, cardiovascular disease (CVD), and other chronic inflammatory conditions. Mostly, these studies have been focused on IgM. In this study, we determined IgG, IgG1, and IgG2 anti-PC among 60-year-olds.

Methods: Based on a 7-year follow-up of 60-year-olds (2,039 men and 2,193 women) from Stockholm County, we performed a nested case-control study of 209 incident CVD cases with 620 age-… Mehr anzeigen

Aims: Antibodies against phosphorylcholine (anti-PC) are implicated as protection markers in atherosclerosis, cardiovascular disease (CVD), and other chronic inflammatory conditions. Mostly, these studies have been focused on IgM. In this study, we determined IgG, IgG1, and IgG2 anti-PC among 60-year-olds.

Methods: Based on a 7-year follow-up of 60-year-olds (2,039 men and 2,193 women) from Stockholm County, we performed a nested case-control study of 209 incident CVD cases with 620 age- and sex-matched controls. Anti-PC was determined using ELISA. We predicted the binding affinity of PC with our fully human, in-house-produced IgG1 anti-PC clones (i.e., A01, D05, and E01) using the molecular docking and molecular dynamics simulation approach, to retrieve information regarding binding properties to PC.

Results: After adjustment for confounders, IgG and IgG2 anti-PC showed some significant associations, but IgG1 anti-PC was much stronger as a protection marker. IgG1 anti-PC was associated with an increased risk of CVD below 33rd, 25th, and 10th percentile and of stroke below 33rd and 25th, and of myocardial infarction (MI) below 10th percentile. Among men, a strong association with stroke was determined below the 33rd percentile [HR 9.20, CI (2.22–38.12); p = 0.0022]. D05 clone has higher binding affinity followed by E01 and A01 using molecular docking and further have been confirmed during the course of 100 ns simulation. The stability of the D05 clone with PC was substantially higher.

Conclusion: IgG1 anti-PC was a stronger protection marker than IgG anti-PC and IgG2 anti-PC and also separately for men. The molecular modeling approach helps in identifying the intrinsic properties of anti-PC clones and atomistic interactions with PC. Weniger anzeigen

It is known that insulin-degrading-enzyme (IDE) plays a crucial role in the clearance of Alzheimer’s amyloid-β (Aβ). The cysteine-free IDE mutant (cf-E111Q-IDE) is catalytically inactive against insulin, but its effect on Aβ degradation is unknown that would help in the allosteric modulation of the enzyme activity. Herein, the degradation of Aβ(1–40) by cf-E111Q-IDE via a non-chaperone mechanism is demonstrated by NMR and LC-MS, and the aggregation of fragmented peptides is characterized using… Mehr anzeigen

It is known that insulin-degrading-enzyme (IDE) plays a crucial role in the clearance of Alzheimer’s amyloid-β (Aβ). The cysteine-free IDE mutant (cf-E111Q-IDE) is catalytically inactive against insulin, but its effect on Aβ degradation is unknown that would help in the allosteric modulation of the enzyme activity. Herein, the degradation of Aβ(1–40) by cf-E111Q-IDE via a non-chaperone mechanism is demonstrated by NMR and LC-MS, and the aggregation of fragmented peptides is characterized using fluorescence and electron microscopy. cf-E111Q-IDE presented a reduced effect on the aggregation kinetics of Aβ(1–40) when compared with the wild-type IDE. Whereas LC-MS and diffusion ordered NMR spectroscopy revealed the generation of Aβ fragments by both wild-type and cf-E111Q-IDE. The aggregation propensities and the difference in the morphological phenotype of the full-length Aβ(1–40) and its fragments are explained using multi-microseconds molecular dynamics simulations. Notably, our results reveal that zinc binding to Aβ(1–40) inactivates cf-E111Q-IDE’s catalytic function, whereas zinc removal restores its function as evidenced from high-speed AFM, electron microscopy, chromatography, and NMR results. These findings emphasize the catalytic role of cf-E111Q-IDE on Aβ degradation and urge the development of zinc chelators as an alternative therapeutic strategy that switches on/off IDE’s function. Weniger anzeigen

Transfection of tumor suppressor miRNAs such as miR-34a, miR-449a, and miR-16 with DNA damage can regulate apoptosis and senescence in cancer cells. miR-16 has been shown to influence autophagy in cervical cancer. However, the function of miR-34a and miR-449a in autophagy remains unknown. The functional and persistent G1/S checkpoint signaling pathways in HeLa cells via these three miRNAs, either synergistically or separately, remain a mystery. As a result, we present a synthetic Boolean… Mehr anzeigen

Transfection of tumor suppressor miRNAs such as miR-34a, miR-449a, and miR-16 with DNA damage can regulate apoptosis and senescence in cancer cells. miR-16 has been shown to influence autophagy in cervical cancer. However, the function of miR-34a and miR-449a in autophagy remains unknown. The functional and persistent G1/S checkpoint signaling pathways in HeLa cells via these three miRNAs, either synergistically or separately, remain a mystery. As a result, we present a synthetic Boolean network of the functional G1/S checkpoint regulation, illustrating the regulatory effects of these three miRNAs. To our knowledge, this is the first synthetic Boolean network that demonstrates the advanced role of these miRNAs in cervical cancer signaling pathways reliant on or independent of p53, such as MAPK or AMPK. We compared our estimated probability to the experimental data and found reasonable agreement. Our findings indicate that miR-34a or miR-16 may control senescence, autophagy, apoptosis, and the functional G1/S checkpoint. Additionally, miR-449a can regulate just senescence and apoptosis on an individual basis. MiR-449a can coordinate autophagy in HeLa cells in a synergistic manner with miR-16 and/or miR-34a. Weniger anzeigen

The emergence of the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) with the most contagious variants, alpha (B.1.1.7), beta (B.1.351), delta (B.1.617.2) and Omicron (B.1.1.529) has continuously added a higher number of morbidity and mortality, globally. The present integrated bioinformatics-cheminformatics approach was employed to locate potent antiviral marine alkaloids that could be used against SARS-CoV-2. Initially, fifty-seven antiviral marine alkaloids and two repurposing… Mehr anzeigen

The emergence of the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) with the most contagious variants, alpha (B.1.1.7), beta (B.1.351), delta (B.1.617.2) and Omicron (B.1.1.529) has continuously added a higher number of morbidity and mortality, globally. The present integrated bioinformatics-cheminformatics approach was employed to locate potent antiviral marine alkaloids that could be used against SARS-CoV-2. Initially, fifty-seven antiviral marine alkaloids and two repurposing drugs were selected from an extensive literature review. Then, retrieved the putative target enzyme SARS-CoV-2 main protease (SARS-CoV-2-Mpro) from the protein data bank and carried out a virtual screening-cum-molecular docking study with all candidates using PyRx 0.8 and AutoDock 4.2 software. Further, the molecular dynamics (MD) simulation of the two most potential alkaloids and a drug docking complex at 100 nanoseconds (with two ligand topology files from PRODRG and ATB server, separately), the MM/PBSA free-energy and contributions of entropy were investigated. Then, assessed and analyzed the physicochemical-toxicity-pharmacokinetics-drug-likeness profiles, the frontier molecular orbitals energies (HOMO, LUMO and ΔE) and structural-activity relationship. Based on binding energy, 8-hydroxymanzamine (−10.5 kcal/mol) and manzamine A (−10.1 kcal/mol) from all alkaloids with darunavir (−7.9 kcal/mol) and lopinavir (−7.4 kcal/mol) against SARS-CoV-2-Mpro were recorded. The MD simulation (RMSD, RMSF, Rg, H-bond, MM/PBSA binding energy) illustrated that the 8-hydroxymanzamine exhibits a static thermodynamic feature than the other two complexes. The predicted physicochemical, toxicity, pharmacokinetics and drug-likeness profiles also revealed that the 8-hydroxymanzamine could be used as a potential lead candidate individually and/ or synergistically with darunavir or lopinavir to combat SARS-CoV-2 infection after some pharmacological validation. Weniger anzeigen

Renovation of host erythrocytes is vital for pathogenesis by Plasmodium falciparum. These changes are mediated by parasite proteins that translocate beyond the parasitophorous vacuolar membrane in an unfolded state, suggesting protein folding by chaperones is imperative for the functionality of exported proteins. We report a type IV P. falciparum heat-shock protein 40, PF11_0034, that localizes to the cytoplasmic side of J-dots and interacts with the erythrocyte cytoskeleton, and therefore… Mehr anzeigen

Renovation of host erythrocytes is vital for pathogenesis by Plasmodium falciparum. These changes are mediated by parasite proteins that translocate beyond the parasitophorous vacuolar membrane in an unfolded state, suggesting protein folding by chaperones is imperative for the functionality of exported proteins. We report a type IV P. falciparum heat-shock protein 40, PF11_0034, that localizes to the cytoplasmic side of J-dots and interacts with the erythrocyte cytoskeleton, and therefore named eCiJp (erythrocyte cytoskeleton-interacting J protein). Recombinant eCiJp binds to the human heat-shock protein 70 HsHSPA1 and promotes its ATPase activity. In addition, eCiJp could suppress protein aggregation. Our data suggest that eCiJp recruits HsHSPA1 to the host erythrocyte cytoskeleton, where it may become involved in remodeling of the erythrocyte cytoskeleton and/or folding of exported parasite proteins. Weniger anzeigen

The key to bacterial virulence relies on an exquisite balance of signals between microbe and hosts. Bacterial toxin–antitoxin (TA) system is known to play a vital role in response to stress adaptation, drug resistance, biofilm formation, intracellular survival, persistence as well as pathogenesis. In the present study, we investigated the role of Hha-TomB TA system in regulating virulence of Salmonella enterica serovar Typhimurium (S. Typhimurium) in a host model system, where we showed that… Mehr anzeigen

The key to bacterial virulence relies on an exquisite balance of signals between microbe and hosts. Bacterial toxin–antitoxin (TA) system is known to play a vital role in response to stress adaptation, drug resistance, biofilm formation, intracellular survival, persistence as well as pathogenesis. In the present study, we investigated the role of Hha-TomB TA system in regulating virulence of Salmonella enterica serovar Typhimurium (S. Typhimurium) in a host model system, where we showed that deletion of hha and tomB genes displayed impaired cell adhesion, invasion, and uptake. The isogenic hha and tomB mutant strain was also found to be deficient in intracellular replication in vitro, with a highly repressed Salmonella Pathogenicity Island-2 (SPI-2) genes and downregulation of Salmonella Pathogenicity Island-1 (SPI-1) genes. In addition, the Δhha and ΔtomB did not show acute colitis in C57BL/6 mice and displayed less dissemination to systemic organs followed by their cecal pathology. The TA mutants also showed reduction in serum cytokine and nitric oxide levels both in vitro and in vivo. However, the inflammation phenotype was restored on complementing strain of TA gene to its mutant strain. In silico studies depicted firm interaction of Hha–TomB complex and the regulatory proteins, namely, SsrA, SsrB, PhoP, and PhoQ. Overall, we demonstrate that this study of Hha–TomB TA system is one of the prime regulating networks essential for S. Typhimurium pathogenesis. Weniger anzeigen

Non-typhoidal Salmonella (NTS) infections caused primarily by S. Enteritidis and S. Typhimurium particularly in immunocompromised hosts have accounted for a large percentage of fatalities in developed nations. Antibiotics have revolutionized the cure of enteric infections but have also led to the rapid emergence of pathogen resistance. New powerful therapeutics involving metabolic enzymes are expected to be potential targets for combating microbial infections and ensuring effective health… Mehr anzeigen

Non-typhoidal Salmonella (NTS) infections caused primarily by S. Enteritidis and S. Typhimurium particularly in immunocompromised hosts have accounted for a large percentage of fatalities in developed nations. Antibiotics have revolutionized the cure of enteric infections but have also led to the rapid emergence of pathogen resistance. New powerful therapeutics involving metabolic enzymes are expected to be potential targets for combating microbial infections and ensuring effective health management. Therefore, the need for new antimicrobials to fight such health emergencies is paramount. Enteric bacteria successfully evade the gut and colonize their hosts through specialized virulence strategies. An important player, alanine racemase is a key enzyme facilitating bacterial survival. Weniger anzeigen

The ecotoxicological effect of after-usage released TiO2 nanoparticles in aquatic resources has been a major concern owing to their production and utilization in different applications. Addressing the issue, this study investigates the detailed in vivo molecular toxicity of TiO2 nanoparticles with Paramecium caudatum. TiO2 nanoparticles were synthesized at a lab scale using high energy ball milling technique; characterized for their physicochemical properties and investigated for their… Mehr anzeigen

The ecotoxicological effect of after-usage released TiO2 nanoparticles in aquatic resources has been a major concern owing to their production and utilization in different applications. Addressing the issue, this study investigates the detailed in vivo molecular toxicity of TiO2 nanoparticles with Paramecium caudatum. TiO2 nanoparticles were synthesized at a lab scale using high energy ball milling technique; characterized for their physicochemical properties and investigated for their ecotoxicological impact on oxidative stress, steatosis, and apoptosis of cells through different biochemical analysis, flow cytometry, and fluorescent microscopy. TiO2 nanoparticles; TiO2 (N15); of size 36 ± 12 nm were synthesized with a zeta potential of − 20.2 ± 8.8 mV and bandgap of 4.6 ± 0.3 eV and exhibited a blue shift in UV-spectrum. Compared to the Bulk TiO2, the TiO2 (N15) exhibited higher cytotoxicity with a 24 h LC50 of 202.4 µg/ml with P. Caudatum. The mechanism was elucidated as the size and charge-dependent internalization of nanoparticles leading to abnormal physiological metabolism in oxidative stress, steatosis, and apoptosis because of their influential effect on the activity of metabolic proteins like SOD, GSH, MDA, and catalase. The study emphasized the controlled usage TiO2 nanoparticles in daily activity with a concern for ecological and biomedical aspects. Weniger anzeigen

Foodborne infection is one of the leading sources of infections spreading across the world. Foodborne pathogens are recognized as multidrug-resistant (MDR) pathogens posing a significant problem in the food industry and healthy consumers resulting in enhanced economic burden, and nosocomial infections. The continued search for enhanced microbial detection tools has piqued the interest of the CRISPR-Cas system and Nanoparticles. CRISPR-Cas system is present in the bacterial genome of some… Mehr anzeigen

Foodborne infection is one of the leading sources of infections spreading across the world. Foodborne pathogens are recognized as multidrug-resistant (MDR) pathogens posing a significant problem in the food industry and healthy consumers resulting in enhanced economic burden, and nosocomial infections. The continued search for enhanced microbial detection tools has piqued the interest of the CRISPR-Cas system and Nanoparticles. CRISPR-Cas system is present in the bacterial genome of some prokaryotes and is repurposed as a theragnostic tool against MDR pathogens. Nanoparticles and composites have also emerged as an efficient tool in theragnostic applications against MDR pathogens. The diagnostic limitations of the CRISPR-Cas system are believed to be overcome by a synergistic combination of the nanoparticles system and CRISPR-Cas using nanoparticles as vehicles. In this review, we have discussed the diagnostic application of CRISPR-Cas technologies along with their potential usage in applications like phage resistance, phage vaccination, strain typing, genome editing, and antimicrobial. we have also elucidated the antimicrobial and detection role of nanoparticles against foodborne MDR pathogens. Moreover, the novel combinatorial approach of CRISPR-Cas and nanoparticles for their synergistic effects in pathogen clearance and drug delivery vehicles has also been discussed. Weniger anzeigen

Hexachlorocyclohexane (HCH) has been recognized as an effective insecticide to protect crops against grasshoppers, cohort insects, rice insects, wireworms, and other agricultural pests and; for the control of vector-borne diseases such as malaria. It is a cyclic, saturated hydrocarbon, which primarily exists as five different stable isomers in the environment. Though the use of HCH is banned in most countries owing to its adverse effects on the environment, its metabolites still exist in soil… Mehr anzeigen

Hexachlorocyclohexane (HCH) has been recognized as an effective insecticide to protect crops against grasshoppers, cohort insects, rice insects, wireworms, and other agricultural pests and; for the control of vector-borne diseases such as malaria. It is a cyclic, saturated hydrocarbon, which primarily exists as five different stable isomers in the environment. Though the use of HCH is banned in most countries owing to its adverse effects on the environment, its metabolites still exist in soil and groundwater, because of its indiscriminate applications. In this study, a dose-dependent toxicity assay of the HCH isomers isolated from soil and water samples of different regions of Odisha, India was performed to assess the in vivo developmental effects and oxidative stress in zebrafish embryos. Toxicity analysis revealed a significant reduction in hatching and survivability rate along with morphological deformities (edema, tail malformations, spinal curvature) upon an increase in the concentration of HCH isomers; beta isomer exhibiting maximum toxicity (p < 0.05). Oxidative stress assay showed that ROS and apoptosis were highest in the fish exposed to β-2 and δ-2 isomers of HCH in comparison to the untreated one. Zebrafish proved to be a useful biological model to assess the biological effects of HCH isomers. In addition, the results suggest the implementation of precautionary measures to control the use of organochlorine compounds that can lead to a decrease in the HCH isomers in the field for a healthier environment. Weniger anzeigen

The Host-microbiome interactions that exist inside the gut microbiota operate in a synergistic and abnormal manner. Additionally, the normal homeostasis and functioning of gut microbiota are frequently disrupted by the intervention of Multi-Drug Resistant (MDR) pathogens. CRISPR-Cas (CRISPR-associated protein with clustered regularly interspersed short palindromic repeats) recognized as a prokaryotic immune system has emerged as an effective genome-editing tool to edit and delete specific… Mehr anzeigen

The Host-microbiome interactions that exist inside the gut microbiota operate in a synergistic and abnormal manner. Additionally, the normal homeostasis and functioning of gut microbiota are frequently disrupted by the intervention of Multi-Drug Resistant (MDR) pathogens. CRISPR-Cas (CRISPR-associated protein with clustered regularly interspersed short palindromic repeats) recognized as a prokaryotic immune system has emerged as an effective genome-editing tool to edit and delete specific microbial genes for the expulsion of bacteria through bactericidal action. In this review, we demonstrate many functioning CRISPR-Cas systems against the anti-microbial resistance of multiple pathogens, which infiltrate the gastrointestinal tract. Moreover, we discuss the advancement in the development of a phage-delivered CRISPR-Cas system for killing a gut MDR pathogen. We also discuss a combinatorial approach to use bacteriophage as a delivery system for the CRISPR-Cas gene for targeting a pathogenic community in the gut microbiome to resensitize the drug sensitivity. Finally, we discuss engineered phage as a plausible potential option for the CRISPR-Cas system for pathogenic killing and improvement of the efficacy of the system. Weniger anzeigen

Presently, nanocarriers (NCs) have gained huge attention for their structural ability, good biocompatibility, and biodegradability. The development of effective NCs with stimuli-responsive properties has acquired a huge interest among scientists. When developing drug delivery NCs, the fundamental goal is to tackle the delivery-related problems associated with standard chemotherapy and to carry medicines to the intended sites of action while avoiding undesirable side effects. These nanocarriers… Mehr anzeigen

Presently, nanocarriers (NCs) have gained huge attention for their structural ability, good biocompatibility, and biodegradability. The development of effective NCs with stimuli-responsive properties has acquired a huge interest among scientists. When developing drug delivery NCs, the fundamental goal is to tackle the delivery-related problems associated with standard chemotherapy and to carry medicines to the intended sites of action while avoiding undesirable side effects. These nanocarriers were able of delivering drugs to tumors through regulating their pH, temperature, enzyme responsiveness. With the use of nanocarriers, chemotherapeutic drugs could be supplied to tumors more accurately that can equally encapsulate and deliver them. Material carriers for chemotherapeutic medicines are discussed in this review keeping in viewpoint of the structural properties and targeting methods that make these carriers more therapeutically effective, in addition to metabolic pathways triggered by drug-loaded NCs. Largely, the development of NCs countering to endogenous and exogenous stimuli in tumor regions and understanding of mechanisms would encourage the progress for tumor therapy and precision diagnosis in future. Weniger anzeigen

LnPO4·0.667H2O rhabdophane has been considered as a potential material for the precipitation of actinides from radioactive waste liquid, owing to its outstanding characteristics of high actinide bearing and easy synthesis in acid solutions. However, a comprehensive understanding of the actinide occupation and the precipitation response of rhabdophane to remove actinides has yet to be established. In this study, the effect of ions concentration and pH values on the detailed precipitation… Mehr anzeigen

LnPO4·0.667H2O rhabdophane has been considered as a potential material for the precipitation of actinides from radioactive waste liquid, owing to its outstanding characteristics of high actinide bearing and easy synthesis in acid solutions. However, a comprehensive understanding of the actinide occupation and the precipitation response of rhabdophane to remove actinides has yet to be established. In this study, the effect of ions concentration and pH values on the detailed precipitation reaction of CexNd1-xPO4·0.667H2O rhabdophane in acid solutions are systematically investigated. Some specific issues such as structural distortion and flexibility, and occupation mechanism are discussed by combining with experiments and DFT calculation. The results reveal that ions concentration and pH values have a significant impact on the crystallization nucleation step before 12 h. The obtained removal rate of Nd3+ are more than 99 % in pH = 1 ∼ 5 solutions with the ions concentration of 0.05 ∼ 0.1 mol/L. Moreover, incorporating Nd in CePO4·0.667H2O rhabdophane will easily result in the lattice distortion in b axis. DFT calculation and XPS results reveal that Nd is preferentially incorporated in nonhydrated site to form a weaker binding energy of NdO8 polyhedron. Weniger anzeigen

Molecular electronic devices based on few and single-molecules have the advantage that the electronic signature of the device is directly dependent on the electronic structure of the molecules as well as of the electrode-molecule junction. In this work, we use a two-step approach to synthesise functionalized nanomolecular electronic devices (nanoMoED). In first step we apply an organic solvent-based gold nanoparticle (AuNP) synthesis method to form either a 1 dodecanethiol or a mixed 1… Mehr anzeigen

Molecular electronic devices based on few and single-molecules have the advantage that the electronic signature of the device is directly dependent on the electronic structure of the molecules as well as of the electrode-molecule junction. In this work, we use a two-step approach to synthesise functionalized nanomolecular electronic devices (nanoMoED). In first step we apply an organic solvent-based gold nanoparticle (AuNP) synthesis method to form either a 1 dodecanethiol or a mixed 1 dodecanethiol/ ω tetraphenyl ether substituted 1-dodecanethiol ligand shell. The functionalization of these AuNPs is tuned in a second step by a ligand functionalization process where biphenyldithiol (BPDT) molecules are introduced as bridging ligands into the shell of the AuNPs. From subsequent structural analysis and electrical measurements, we could observe a successful molecular functionalization in nanoMoED devices as well as we could deduce that differences in electrical properties between two different device types are related to the differences in the molecular functionalization process for the two different AuNPs synthesized in first step. The same devices yielded successful NO2 gas sensing. This opens the pathway for a simplified synthesis/fabrication of molecular electronic devices with application potential. Weniger anzeigen

Neuropsychiatric disorders that affect the central nervous system cause considerable pressures on the health care system and have a substantial economic burden on modern societies. The present treatments based on available drugs are mostly ineffective and often costly. The molecular process of neuropsychiatric disorders is closely connected to modifying the genetic structures inherited or caused by damage, toxic chemicals, and some current diseases. Gene therapy is presently an experimental… Mehr anzeigen

Neuropsychiatric disorders that affect the central nervous system cause considerable pressures on the health care system and have a substantial economic burden on modern societies. The present treatments based on available drugs are mostly ineffective and often costly. The molecular process of neuropsychiatric disorders is closely connected to modifying the genetic structures inherited or caused by damage, toxic chemicals, and some current diseases. Gene therapy is presently an experimental concept for neurological disorders. Clinical applications endeavor to alleviate the symptoms, reduce disease progression, and repair defective genes. Implementing gene therapy in inherited and acquired neurological illnesses entails the integration of several scientific disciplines, including virology, neurology, neurosurgery, molecular genetics, and immunology. Genetic manipulation has the power to minimize or cure illness by inducing genetic alterations at endogenous loci. Gene therapy that involves treating the disease by deleting, silencing, or editing defective genes and delivering genetic material to produce therapeutic molecules has excellent potential as a novel approach for treating neuropsychiatric disorders. With the recent advances in gene selection and vector design quality in targeted treatments, gene therapy could be an effective approach. This review article will investigates and reports the newest and the most critical molecules and factors in neuropsychiatric disorder gene therapy. Different genome editing techniques available will be evaluated, and the review will highlight preclinical research of genome editing for neuropsychiatric disorders while also evaluating current limitations and potential strategies to overcome genome editing advancements. Weniger anzeigen

An in-depth understanding of the practical sensing mechanism of two-dimensional (2D) materials is critically important for the design of efficient nanosensors toward environmentally toxic gases. Here, we have performed van der Waals-corrected density functional theory (DFT) simulations along with nonequilibrium Green’s function (NEGF) to investigate the structural, electronic, transport, thermodynamic, and gas-sensing properties of pristine and defect-crafted bismuthene (bBi) sheets toward… Mehr anzeigen

An in-depth understanding of the practical sensing mechanism of two-dimensional (2D) materials is critically important for the design of efficient nanosensors toward environmentally toxic gases. Here, we have performed van der Waals-corrected density functional theory (DFT) simulations along with nonequilibrium Green’s function (NEGF) to investigate the structural, electronic, transport, thermodynamic, and gas-sensing properties of pristine and defect-crafted bismuthene (bBi) sheets toward sulfur- (H2S, SO2) and nitrogen-rich (NH3, NO2) toxic gases. It is revealed that the electrical conductivities of pristine and defective bBi sheets are altered upon the adsorption of incident gases, which have been verified through transport calculation coupled with the work function and electronic density of states. Our calculations disclose that bBi sheets show superior and selective gas-sensing performance toward NO2 molecules among the studied gases due to a significant charge redistribution and more potent adsorption energies. We find that the mono- and divacancy-induced bBi sheets have enhanced sensitivity because the adsorption behavior is driven by a considerable change in the electrostatic potential difference between the sheets and the gas molecules. We further performed statistical thermodynamic analysis to quantify the gas adsorption abilities at the practical temperature and pressures for the studied gas samples. This work divulges the higher sensitivity and selectivity of bBi sheets toward hazard toxins such as NO2 under practical sensing conditions of temperature and pressure. Weniger anzeigen

Modern room temperature ferroelectrics/piezoelectrics significantly impact advanced nanoelectronics than conventional chemical compounds. Changes in crystallinity modulation, long-range order of atoms in metalloids permits the design of novel materials. The ferroelectric like nature of a single element (selenium, Se) is demonstrated via in-plane (E⊥ar to the Se helical chains in micro-rod (MR)) and out-of-plane (E ∥el to the Se helical chains in MR) polarization. Atomic electron microscopy… Mehr anzeigen

Modern room temperature ferroelectrics/piezoelectrics significantly impact advanced nanoelectronics than conventional chemical compounds. Changes in crystallinity modulation, long-range order of atoms in metalloids permits the design of novel materials. The ferroelectric like nature of a single element (selenium, Se) is demonstrated via in-plane (E⊥ar to the Se helical chains in micro-rod (MR)) and out-of-plane (E ∥el to the Se helical chains in MR) polarization. Atomic electron microscopy shows large stacks of covalently bound Se atoms in a c-axis orientation for tip bias voltage-dependent switchable domains with a 180˚ phase and butterfly displacement curves. The single crystalline Se MR has a high in-plane piezoelectric coefficient of 30 pm/V relative to polycrystalline samples due to larger grains, crystal imperfections in MR, and tuned helical chains. The energy conversion of a single Se-MR demonstrated via d13, d12 (or d15) piezoelectric modes. Weniger anzeigen

Contact Electrification (Triboelectrification) has been a long-standing phenomenon for 2600 years. The scientific understanding of contact electrification (triboelectrification) remains un-unified as the term itself implies complex phenomena involving mechanical contact/sliding of two materials involving many physio-chemical processes. Recent experimental evidence suggests electron transfer occurs in contact electrification between solids and liquids besides the traditional belief of ion… Mehr anzeigen

Contact Electrification (Triboelectrification) has been a long-standing phenomenon for 2600 years. The scientific understanding of contact electrification (triboelectrification) remains un-unified as the term itself implies complex phenomena involving mechanical contact/sliding of two materials involving many physio-chemical processes. Recent experimental evidence suggests electron transfer occurs in contact electrification between solids and liquids besides the traditional belief of ion absorption. Here, we have illustrated the Density Functional Theory (DFT) formalism based on a first-principles theory coupled with temperature-dependent ab-initio molecular dynamics to describe the phenomena of interfacial charge transfer. The model captures charge transfer dynamics upon adsorption of different ions and molecules on AlN (001), GaN (001), and Si (001) surfaces that reveals the influence of interfacial charge transfer and can predict charge transfer differences between materials. We have depicted the substantial difference in charge transfer between fluids and solids when different ions (ions contributed to physiological pH variations in aqueous solutions, e.g., HCl for acidic pH, NaOH for alkaline pH) have been adsorbed on the surfaces. Moreover, a clear picture has been depicted based on the electron localization function for conclusive evidence of contact electrification that may shed light on the solid-liquid interfaces. Weniger anzeigen

Interfacing the organic and synthetic worlds at the nanoscale level yields a new discipline known as nanobiotechnology, a subdiscipline of nanotechnology that involves nanomedicine and nanotoxicology and focuses on the phenomena, mechanisms and engineering of nanomaterials at the nanoparticle–biological (nano–bio) interface for both safe and adverse effects as well as health applications and biological purposes. A major goal of nanotechnology at the nano–bio interface is to exploit the… Mehr anzeigen

Interfacing the organic and synthetic worlds at the nanoscale level yields a new discipline known as nanobiotechnology, a subdiscipline of nanotechnology that involves nanomedicine and nanotoxicology and focuses on the phenomena, mechanisms and engineering of nanomaterials at the nanoparticle–biological (nano–bio) interface for both safe and adverse effects as well as health applications and biological purposes. A major goal of nanotechnology at the nano–bio interface is to exploit the properties of nanomaterials by gaining control of molecular structures at the atomic, molecular and nanoscale levels. Weniger anzeigen

Although vaccination represents the most promising way to stop or contain the coronavirus disease 2019 (COVID-19) pandemic and safety and effectiveness of available vaccines were proven, a small number of individuals who received anti-SARS-CoV-2 vaccines developed a prothrombotic syndrome. Vaccine-induced immune thrombotic thrombocytopenia (VITT) can be triggered by the adenoviral vector-based vaccine, whereas lipid nanoparticle-mRNA-based vaccines can induce rare cases of deep vein thrombosis… Mehr anzeigen

Although vaccination represents the most promising way to stop or contain the coronavirus disease 2019 (COVID-19) pandemic and safety and effectiveness of available vaccines were proven, a small number of individuals who received anti-SARS-CoV-2 vaccines developed a prothrombotic syndrome. Vaccine-induced immune thrombotic thrombocytopenia (VITT) can be triggered by the adenoviral vector-based vaccine, whereas lipid nanoparticle-mRNA-based vaccines can induce rare cases of deep vein thrombosis (DVT). Although the main pathogenic mechanisms behind this rare phenomenon have not yet been identified, both host and vaccine factors might be involved, with pathology at least in part being related to the vaccine-triggered autoimmune reaction. In this review, we are considering some aspects related to pathogenesis, major risk factors, as well as peculiarities of diagnosis and treatment of this rare condition. Weniger anzeigen

Recent advancement in nanotechnology seeks exploration of new techniques for improvement of the molecular, chemical and biological properties of nanoparticles. In this study, Carbon modification of octahedral shaped magnetic nanoparticles (MNPs) was done using two-step chemical processes with sucrose as a carbon source for improvement in their electrochemical application and higher molecular biocompatibility. X-ray diffraction analysis and electron microscopy confirmed the alteration in… Mehr anzeigen

Recent advancement in nanotechnology seeks exploration of new techniques for improvement of the molecular, chemical and biological properties of nanoparticles. In this study, Carbon modification of octahedral shaped magnetic nanoparticles (MNPs) was done using two-step chemical processes with sucrose as a carbon source for improvement in their electrochemical application and higher molecular biocompatibility. X-ray diffraction analysis and electron microscopy confirmed the alteration in single-phase octahedral morphology and carbon attachment in Fe3O4 structure. The magnetization saturation and BET surface area for Fe3O4, Fe3O4/C, and α-Fe2O3/C were measured as 90, 86, 27 emu/g, and 16, 56, 89 m2/g with an average pore size less than 7 nm. Cyclic voltammogram and galvanostatic charge/discharge studies showed the highest specific capacitance of carbon modified Fe3O4 and α-Fe2O3 as 213 F/g and 192 F/g. The in vivo biological effect of altered physicochemical properties of Fe3O4 and α-Fe2O3 was assessed at the cellular and molecular level with embryonic zebrafish. Mechanistic in vivo toxicity analysis showed a reduction in oxidative stress in Carbon modified α-Fe2O3 exposed zebrafish embryos compared to Fe3O4 due to despaired influential atomic interaction with sod1 protein along with significant less morphological abnormalities and apoptosis. The study provided insight into improving the characteristic of magnetic nanoparticles for electrochemical application and higher biological biocompatibility. Weniger anzeigen

As bioapplications of 0D and 1D zinc oxide (ZnO) seem a recent development, they have brought many exciting proposals showing exquisite signs as sensors and assay platforms offering biomolecular selectivity and sensitivity for cancer diagnosis and treatment. Cancer researchers are looking for diagnostic and molecular instruments to identify the cancer-causing agents and subtle molecular shifts. The inclusion of high-performance ZnO materials due to their intrinsic properties such as viability… Mehr anzeigen

As bioapplications of 0D and 1D zinc oxide (ZnO) seem a recent development, they have brought many exciting proposals showing exquisite signs as sensors and assay platforms offering biomolecular selectivity and sensitivity for cancer diagnosis and treatment. Cancer researchers are looking for diagnostic and molecular instruments to identify the cancer-causing agents and subtle molecular shifts. The inclusion of high-performance ZnO materials due to their intrinsic properties such as viability, bio-acceptability, high isoelectric point, tunable morphology, etc., is promising for targeted detection and treatment processes. More specifically, ZnO nanowires (NWs) have offered the opportunity to yield new types of approaches against targeted cancer in contrast to their 0D counterparts. The ability of ZnO NW sensors to identify the molecular features (i.e., biomarker) of cancer and their integration portability has the potential to revolutionize cancer diagnosis and patient health monitoring timely and efficiently. Despite being robust, tunable properties based on surface chemistry and eco-friendly, scalable opportunities are yet to be explored. This review considers captivating research advances to identify and understand fundamental properties and examine various biosensing approaches and nanomedicine (via performing targeted drug delivery or therapeutic) aspects utilizing them while paying attention to different size regimes of ZnO NWs. The high-performance role of 0D and 1D ZnO as biosensors, capture devices, cell imaging complexes, or treatment is addressed on the bases of the controlled functions such as enhanced adsorption, reactivity, surface chemistry, cytotoxicity, and biocompatibility in various biological systems and models. With a comparative viewpoint, 0D and 1D ZnO nanostructures are going to emerge as breakthrough candidates for diagnostics and treatment of cancer effectively and efficiently. Weniger anzeigen

Objective

We study the activation of T helper 17 (Th17) and regulatory T (Treg) cells and induction of apoptosis in cells from patients with systemic lupus erythematosus (SLE) compared with controls and effects of atorvastatin and its simulated interactions with other compounds.
There is a higher proportion of Th17 cells and a lower proportion of Treg cells in patients with SLE after activation. Th17 cells were more resistant than Treg cells to CD95-induced apoptosis in SLE… Mehr anzeigen

Objective

We study the activation of T helper 17 (Th17) and regulatory T (Treg) cells and induction of apoptosis in cells from patients with systemic lupus erythematosus (SLE) compared with controls and effects of atorvastatin and its simulated interactions with other compounds.
There is a higher proportion of Th17 cells and a lower proportion of Treg cells in patients with SLE after activation. Th17 cells were more resistant than Treg cells to CD95-induced apoptosis in SLE. Atorvastatin normalized these effects. Our findings reveal a novel mechanism behind the imbalance of Th17/Treg cells with implications for treatment in SLE. We determine for the first time simulated interaction between atorvastatin, CRP, and IL-6, implying a novel role of atorvastatin. Weniger anzeigen

The mortality and morbidity rates for prostate cancer have recently increased to alarming levels, rising higher than lung cancer. Due to a lack of drug targets and molecular probes, existing theranostic techniques are limited. Human LIN28A and its paralog LIN28B overexpression are associated with a number of tumors resulting in a remarkable increase in cancer aggression and poor prognoses. The current review aims to highlight recent work identifying the key roles of LIN28A and LIN28B in… Mehr anzeigen

The mortality and morbidity rates for prostate cancer have recently increased to alarming levels, rising higher than lung cancer. Due to a lack of drug targets and molecular probes, existing theranostic techniques are limited. Human LIN28A and its paralog LIN28B overexpression are associated with a number of tumors resulting in a remarkable increase in cancer aggression and poor prognoses. The current review aims to highlight recent work identifying the key roles of LIN28A and LIN28B in prostate cancer, and to instigate further preclinical and clinical research in this important area. Weniger anzeigen

The purpose of this review is to highlight recent scientific developments and provide an overview of virus self-assembly and viral particle dynamics. Viruses are organized supramolecular structures with distinct yet related features and functions. Plant viruses are extensively used in biotechnology, and virus-like particulate matter is generated by genetic modification. Both provide a material-based means for selective distribution and delivery of drug molecules. Through surface engineering of… Mehr anzeigen

The purpose of this review is to highlight recent scientific developments and provide an overview of virus self-assembly and viral particle dynamics. Viruses are organized supramolecular structures with distinct yet related features and functions. Plant viruses are extensively used in biotechnology, and virus-like particulate matter is generated by genetic modification. Both provide a material-based means for selective distribution and delivery of drug molecules. Through surface engineering of their capsids, virus-derived nanomaterials facilitate various potential applications for selective drug delivery. Viruses have significant implications in chemotherapy, gene transfer, vaccine production, immunotherapy and molecular imaging. Here we performed a comprehensive database search to review findings in this area, demonstrating that viral nanostructures possess unique properties that make them ideal for applications in diagnostics, cell labeling, contrasting agents and drug delivery structures. Weniger anzeigen

Two adenovirus-based vaccines, ChAdOx1 nCoV-19 and Ad26.COV2.S, and two mRNA-based vaccines, BNT162b2 and mRNA.1273, have been approved by the European Medicines Agency (EMA), and are invaluable in preventing and reducing the incidence of coronavirus disease-2019 (COVID-19). Recent reports have pointed to thrombosis with associated thrombocytopenia as an adverse effect occurring at a low frequency in some individuals after vaccination. The causes of such events may be related to SARS-CoV-2… Mehr anzeigen

Two adenovirus-based vaccines, ChAdOx1 nCoV-19 and Ad26.COV2.S, and two mRNA-based vaccines, BNT162b2 and mRNA.1273, have been approved by the European Medicines Agency (EMA), and are invaluable in preventing and reducing the incidence of coronavirus disease-2019 (COVID-19). Recent reports have pointed to thrombosis with associated thrombocytopenia as an adverse effect occurring at a low frequency in some individuals after vaccination. The causes of such events may be related to SARS-CoV-2 spike protein interactions with different C-type lectin receptors, heparan sulfate proteoglycans (HSPGs) and the CD147 receptor, or to different soluble splice variants of the spike protein, adenovirus vector interactions with the CD46 receptor or platelet factor 4 antibodies. Similar findings have been reported for several viral diseases after vaccine administration. In addition, immunological mechanisms elicited by viral vectors related to cellular delivery could play a relevant role in individuals with certain genetic backgrounds. Although rare, the potential COVID-19 vaccine-induced immune thrombotic thrombocytopenia (VITT) requires immediate validation, especially in risk groups, such as the elderly, chronic smokers, and individuals with pre-existing incidences of thrombocytopenia; and if necessary, a reformulation of existing vaccines. Weniger anzeigen

Magnetic Nanoparticle-Based Hybrid Materials: Fundamentals and Applications introduces the principles, properties, and emerging applications of this important materials system. The hybridization of magnetic nanoparticles with metals, metal oxides and semiconducting nanoparticles may result in superior properties. The book reviews the most relevant hybrid materials, their mechanisms and properties. Then, the book focuses on the rational design, controlled synthesis, advanced characterizations… Mehr anzeigen

Magnetic Nanoparticle-Based Hybrid Materials: Fundamentals and Applications introduces the principles, properties, and emerging applications of this important materials system. The hybridization of magnetic nanoparticles with metals, metal oxides and semiconducting nanoparticles may result in superior properties. The book reviews the most relevant hybrid materials, their mechanisms and properties. Then, the book focuses on the rational design, controlled synthesis, advanced characterizations and in-depth understanding of structure-property relationships. The last part addresses the promising applications of hybrid nanomaterials in the real world such as in the environment, energy, medicine fields. Magnetic Nanoparticle-Based Hybrid Materials: Fundamentals and Applications comprehensively reviews both the theoretical and experimental approaches used to rapidly advance nanomaterials that could result in new technologies that impact day-to-day life and society in key areas such as health and the environment. It is suitable for researchers and practitioners who are materials scientists and engineers, chemists or physicists in academia and R&D. Key Features 1. Provides in-depth information on the basic principles of magnetic nanoparticles-based hybrid materials such as synthesis, characterization, properties, and magnon interactions 2. Discusses the most relevant hybrid materials systems including integration of metals, metal oxides, polymers, carbon, and more 3. Addresses the emerging applications in medicine, the environment, energy, sensing, and computing enabled by magnetic nanoparticles-based hybrid materials Weniger anzeigen

Benzo(a)pyrene (BaP) has become an integral component of disposed of plastic waste, organic pollutants, and remnants of combustible materials in the aquatic environment due to their persistent nature. The accumulation and integration of these polycyclic aromatic hydrocarbons (PAHs) have raised concern to human health and ecological safety. This study assessed the BaP-induced in vivo molecular toxicity with embryonic zebrafish inferred by oxidative stress and apoptosis. BaP was found to induce… Mehr anzeigen

Benzo(a)pyrene (BaP) has become an integral component of disposed of plastic waste, organic pollutants, and remnants of combustible materials in the aquatic environment due to their persistent nature. The accumulation and integration of these polycyclic aromatic hydrocarbons (PAHs) have raised concern to human health and ecological safety. This study assessed the BaP-induced in vivo molecular toxicity with embryonic zebrafish inferred by oxidative stress and apoptosis. BaP was found to induce morphological and physiological abnormalities like delayed hatching (p < 0.05). Computational analysis inferred the high-affinity interaction of BaP with the zebrafish hatching enzyme (ZHE1) with Arg, Cys, Ala, Tyr, and Phe located at the active site revealing the influence of BaP on delayed hatching due to alteration of the enzyme structure. RT-PCR analysis revealed significant down-regulation of the skeletal genes Sox9a, SPP1/OPN, and Col1a1 (p < 0.05) genes. The cellular investigations unraveled that the toxicity of BaP extends to the skeletal regions of zebrafish (head, backbone, and tail) because of the elicited oxidative stress leading to apoptosis. The study extended the horizon of understanding of BaP toxicity at the molecular level which will enhance the indulgent and designing of techniques for better ecological sustainability. Weniger anzeigen

Owing to growing concerns regarding global change, the need for transport electrification has risen over recent years. The efficient design and production of electric vehicles (EVs) is defined by the efficiency, cost, and protection of the batteries. Nearly every unit, mobile phone, and machine in our lives is powered by lithium-ion batteries, which are a cornerstone of green energies and power versatility. Corporations have attempted for many years to anticipate the expiration of battery… Mehr anzeigen

Owing to growing concerns regarding global change, the need for transport electrification has risen over recent years. The efficient design and production of electric vehicles (EVs) is defined by the efficiency, cost, and protection of the batteries. Nearly every unit, mobile phone, and machine in our lives is powered by lithium-ion batteries, which are a cornerstone of green energies and power versatility. Corporations have attempted for many years to anticipate the expiration of battery charging. Better projections will make reliable forecasts of quality and boost long-term planning. This is therefore essential to an integrated battery management unit which can improve and secure the track for the electrification of vehicles. Machine learning algorithms were implemented to predict health status, expense, and remaining useful life. Data models have been emphasized in recent years, and these models tend to be more effective and predictable in combination with machine learning methods without advanced knowledge of the system and are able to achieve high precision at low computational costs. A data-driven machine learning approach seems to be the most common approach, with the support of open-source tools and data-sharing platform for advanced battery modeling, for which scientists accept the integration of machine learning and statistically driven architecture into their research. Weniger anzeigen

In order to maintain a renewable and stable electricity source, potential batteries will play a key role. Their production will promote employment and growth in key world sectors, not only in the battery sector but also in the automobile, electricity, and digital sectors. The pursuit of high-performance, economically efficient batteries can go hand and hand with reducing environmental effects. There are several possibilities to resolve a variety of existing battery environmental stresses, and… Mehr anzeigen

In order to maintain a renewable and stable electricity source, potential batteries will play a key role. Their production will promote employment and growth in key world sectors, not only in the battery sector but also in the automobile, electricity, and digital sectors. The pursuit of high-performance, economically efficient batteries can go hand and hand with reducing environmental effects. There are several possibilities to resolve a variety of existing battery environmental stresses, and this chapter outlines a selection of potential solutions. The improvements in the design and manufacturing method will offer major environmental benefits: increased usage of raw materials, lower impacts on human health and nature of pollutants (from battery materials and electricity production), lower emissions of greenhouse gas, and lower battery energy use. The broader spectrum of efficiency and environmental requirements frequently predicted for batteries remains difficult, if not impossible, to achieve. In selecting the battery for a specific application there is always a certain amount of compromise, and so choosing the right battery for a particular purpose is crucial. In the continuing advancement of batteries there are several interesting advances. This chapter discusses them in some detail, highlighting their capacity to adapt to our society's potential needs and to open up new market opportunities. They often illustrate the complexities of maximizing efficiency when managing the complex dimensions of sustainable ecosystems. Weniger anzeigen

A new generation of analytical tools can provide insight into the operation of energy storage devices. This information will help identify the underlying reasons behind failure modes and how to mitigate them. The performance of efficient electrical energy systems (EES) is limited by the performance of the constituent materials. Novel approaches are needed to develop multifunctional materials that are self-healing, self-regulating, failure-tolerant, impurity-sequestering, and sustainable. Energy… Mehr anzeigen

A new generation of analytical tools can provide insight into the operation of energy storage devices. This information will help identify the underlying reasons behind failure modes and how to mitigate them. The performance of efficient electrical energy systems (EES) is limited by the performance of the constituent materials. Novel approaches are needed to develop multifunctional materials that are self-healing, self-regulating, failure-tolerant, impurity-sequestering, and sustainable. Energy storage systems are limited by the performance of the constituent materials. Control of material architecture could lead to transformational breakthroughs in key energy storage parameters. Advances in nanoscience/materials science offer particularly exciting possibilities for the development of revolutionary three-dimensional architectures using both computational and experimental techniques. Advances in basic theoretical and computational materials science offer an opportunity to consider the dynamics of the processes and materials required for pioneering discoveries leading to the next EES generation. Theory, modeling, and simulation will offer insights into processes and forecast patterns, identify novel materials, and direct experiments. A fundamental understanding of processes, including phase transitions in electrode materials, ion transport in electrolytes, charging transfer at interfaces, and electronic transportation of electrodes, is provided in broad multi-scale computations that incorporate methods at various time and period stages. Weniger anzeigen

New analytical methods and methodologies can offer unique insights into the essential properties of structural, chemical, and physical materials, allowing a reasonable design of battery materials with dramatically enhanced efficiency. Progress is a requirement for the production of modern and/or upgraded energy storage and conversion technologies for potential applications in portable devices, transport, and stationary applications. Specifically, findings are supposed to contribute to improved… Mehr anzeigen

New analytical methods and methodologies can offer unique insights into the essential properties of structural, chemical, and physical materials, allowing a reasonable design of battery materials with dramatically enhanced efficiency. Progress is a requirement for the production of modern and/or upgraded energy storage and conversion technologies for potential applications in portable devices, transport, and stationary applications. Specifically, findings are supposed to contribute to improved capacity to design materials and processes that eventually revolutionize battery efficiency. In this chapter, the capabilities of different basic computational and experimental techniques are explored, which will affect many scientific areas of energy analysis and many others involved in battery research. Weniger anzeigen

Battery systems of the next generation must offer superior energy densities by utilizing environmentally friendly components to satisfy the rising demands of energy and sustainability. Metal transfer materials centered on oxides have in the last few decades acted as major high-energy battery electrodes; nevertheless, their continued production is problematic as we reach the theoretical limits resulting from crystal structures and their components. The use of organic materials or biomaterials… Mehr anzeigen

Battery systems of the next generation must offer superior energy densities by utilizing environmentally friendly components to satisfy the rising demands of energy and sustainability. Metal transfer materials centered on oxides have in the last few decades acted as major high-energy battery electrodes; nevertheless, their continued production is problematic as we reach the theoretical limits resulting from crystal structures and their components. The use of organic materials or biomaterials provides a technique to solve the traditional energy storage process by means of chemical diversity, highly effective biochemistry, biodiversity, and the natural abundance of these organic materials. Weniger anzeigen

Diabetes epidemiological quantities are demonstrating one of the most important communities' health worries. The essential diabetic difficulties are including cardiomyopathy, nephropathy, inflammation, and retinopathy. Despite developments in glucose decreasing treatments and drugs, these diabetic complications are still ineffectively reversed or prohibited. Several signaling and molecular pathways are vital targets in the new therapies of diabetes. This review assesses the newest researches… Mehr anzeigen

Diabetes epidemiological quantities are demonstrating one of the most important communities' health worries. The essential diabetic difficulties are including cardiomyopathy, nephropathy, inflammation, and retinopathy. Despite developments in glucose decreasing treatments and drugs, these diabetic complications are still ineffectively reversed or prohibited. Several signaling and molecular pathways are vital targets in the new therapies of diabetes. This review assesses the newest researches about the key molecules and signaling pathways as targets of molecular pharmacology in diabetes and diseases related to it for better treatment based on molecular sciences. The disease is not cured by current pharmacological strategies for type 2 diabetes. While several drug combinations are accessible that can efficiently modulate glycemia and mitigate long-term complications, these agents do not reverse pathogenesis, and in practice, they are not established to modify the patient's specific molecular profiling. Therapeutic companies have benefited from human genetics. Genome exploration, which is agnostic to the information that exists, has revealed tens of loci that impact glycemic modulation. The physiological report has begun to examine subtypes of diseases, illustrate heterogeneity and propose biochemical therapeutic pathways. Weniger anzeigen

Immune evasion is one of the unique characteristics of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) attributed to its ORF8 protein. This protein modulates the adaptive host immunity through down-regulation of MHC-1 (Major Histocompatibility Complex) molecules and innate immune responses by surpassing the host's interferon-mediated antiviral response. To understand the host's immune perspective in reference to the ORF8 protein, a comprehensive study of the ORF8 protein and… Mehr anzeigen

Immune evasion is one of the unique characteristics of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) attributed to its ORF8 protein. This protein modulates the adaptive host immunity through down-regulation of MHC-1 (Major Histocompatibility Complex) molecules and innate immune responses by surpassing the host's interferon-mediated antiviral response. To understand the host's immune perspective in reference to the ORF8 protein, a comprehensive study of the ORF8 protein and mutations possessed by it have been performed. Chemical and structural properties of ORF8 proteins from different hosts, such as human, bat, and pangolin, suggest that the ORF8 of SARS-CoV-2 is much closer to ORF8 of Bat RaTG13-CoV than to that of Pangolin-CoV. Eighty-seven mutations across unique variants of ORF8 in SARS-CoV-2 can be grouped into four classes based on their predicted effects (Hussain et al., 2021) [1]. Based on the geo-locations and timescale of sample collection, a possible flow of mutations was built. Furthermore, conclusive flows of amalgamation of mutations were found upon sequence similarity analyses and consideration of the amino acid conservation phylogenies. Therefore, this study seeks to highlight the uniqueness of the rapidly evolving SARS-CoV-2 through the ORF8. Weniger anzeigen

The abounding use of cobalt oxide nanoparticles (Co3O4) requires a detailed understanding of their environmental and biomedical nanotoxicity and an eminent solution to the associated hazards; molecular and atomic aspects of the subject are poorly understood. This study reconnoiters the in vitro and in vivo nanotoxicity of Co3O4 nanoparticles using human colon cell lines and the embryonic zebrafish model. The synthesis of Co3O4 nanoparticles (G-CoONP) is delineated via the deployment of a… Mehr anzeigen

The abounding use of cobalt oxide nanoparticles (Co3O4) requires a detailed understanding of their environmental and biomedical nanotoxicity and an eminent solution to the associated hazards; molecular and atomic aspects of the subject are poorly understood. This study reconnoiters the in vitro and in vivo nanotoxicity of Co3O4 nanoparticles using human colon cell lines and the embryonic zebrafish model. The synthesis of Co3O4 nanoparticles (G-CoONP) is delineated via the deployment of a medicinal herb, Calotropis gigantea, as an alternative greener solution; stable G-CoONP with a size of 41 ± 15 nm are attainable. Gas chromatography-mass spectroscopy (GCMS) analysis revealed the role of floral extract biomolecules in G-CoO NP synthesis. The in vitro and in vivo effects are accompanied by dose-dependent exposure at the molecular level by eliciting Sod1 and P53 genes up to 8.2 and 5.2 fold leading to a significant change in the reactive oxygen species and apoptosis level. It unraveled the toxicity of the cobalt oxide NP as increased apoptosis elicited by higher oxidative stress due to the accumulation and internalization of nanoparticles in cells and embryos. Green synthesized G-CoONP exhibited higher biocompatibility than commercial C-CoONP with reduced apoptosis and ROS in both human colon cell lines and zebrafish embryos. In silico analysis portrayed the intrinsic atomic interaction of Co3O4 NP with cysteine, arginine, and histidine of oxidative stress (SOD1/sod1) and apoptosis (TP53/tp53) proteins leading to dysregulation of their structural and functional integrity in human and zebrafish, respectively. A proximal discrepancy in intrinsic atomic interaction due to the H-bonding and hydrophobic interaction at the differential in vitro and in vivo vicinage served as a key determinant factor for the cellular biocompatibility of Co3O4 nanoparticles. Weniger anzeigen

With the advancement of technologies, the evolution of nanoscience is occurring at a rapid pace. The demand for nanomaterials in various industries has increased. However, they may pose an increased risk upon exposure to living organisms, demanding toxicological studies. Alt-hough risk assessment of nanomaterials is a challenge due to their varieties in sizes and variabil-ity in properties, different methodologies of toxicity screenings have been used successfully to evaluate the potential… Mehr anzeigen

With the advancement of technologies, the evolution of nanoscience is occurring at a rapid pace. The demand for nanomaterials in various industries has increased. However, they may pose an increased risk upon exposure to living organisms, demanding toxicological studies. Alt-hough risk assessment of nanomaterials is a challenge due to their varieties in sizes and variabil-ity in properties, different methodologies of toxicity screenings have been used successfully to evaluate the potential risks. Although nanotechnology has contributed to technology develop-ment and well-being, information in these fields is still incomplete. Fortunately, those areas are under continuous research, and there are increasing experimental efforts in determining the envi-ronmental effects on humans exposed to nanoparticles. Since the field of nanotechnology is continuously expanding, we need medium- to high throughput nanotoxicity screenings to deter-mine any potential risks caused by nanomaterials. Zebrafish, a well-established model for mammalian research, have advantages when used in these toxicity screenings. This review de-scribes various kinds of toxicities induced in zebrafish embryos by different kinds of nanopar-ticles. A significant number of experimental data from toxicological studies are also presented that determine nanomaterials' effects, which can be modulated or further mitigated to create a positive impact on living organisms. Weniger anzeigen

In the present research, hybrid Au-ZnO one-dimensional (1-D) nanostructures were grown on silicon substrates with an Al-doped ZnO (AZO) seed layer (Ultrasonic Spray Pyrolysis: USP grown) and no seed layer (NSL) using two different catalytic gold films of 2 nm and 4 nm, respectively. Consequently, such 1-D nanostructures growth was associated with the vapor-liquid-solid (VLS) and vapor-solid (VS) processes. Scanning electron microscopy (SEM) imaging analysis confirms that heat treatment… Mehr anzeigen

In the present research, hybrid Au-ZnO one-dimensional (1-D) nanostructures were grown on silicon substrates with an Al-doped ZnO (AZO) seed layer (Ultrasonic Spray Pyrolysis: USP grown) and no seed layer (NSL) using two different catalytic gold films of 2 nm and 4 nm, respectively. Consequently, such 1-D nanostructures growth was associated with the vapor-liquid-solid (VLS) and vapor-solid (VS) processes. Scanning electron microscopy (SEM) imaging analysis confirms that heat treatment triggered Au nanoparticles nucleation with varying diameters. The Au nanoparticles size and underneath seed layer texture strongly affect the morphology and aspect ratio of 1-D ZnO nanostructures. The seed layer (1-D USP) sample resulted in the growth of longer nanowires (NWs) with a high aspect ratio. The NSL sample showed the formation of nanorods (NRs) with a low aspect ratio mainly via VS growth process. X-ray diffraction (XRD), X-Ray photoelectron spectroscopy (XPS), and photoluminescence (PL) analysis also revealed the differences in the NWs and NRs properties and confirmed VLS and VS growth mechanisms. CO2 gas sensing performance at different concentrations was demonstrated, and NWs with seed layer showed a relatively higher sensing response. In contrast, NSL samples (NRs) exhibited two times faster response. A detailed gas sensing mechanism with different CO2 adsorption modes based on properties of 1-D nanostructures has been discussed. Currently, CO2 sensing and capturing are critical topics in the green transition framework. The present work would be of high significance to the scientific field of NW growth and fulfill the urgent need for CO2 gas sensing. Weniger anzeigen

The utility of calcium oxide nanoparticles in the biomedical and physical fields has instigated their biocompatible synthesis and production. Moreover, it is important to investigate their biocompatibility at the molecular level for biomedical and ecotoxicological concern. This study explores the green synthesis of calcium oxide nanoparticles (CaONP) using Crescentia cujete leaf extract. The synthesized CaONP were found to have a size of 62 ± 06 nm and a hydrodynamic diameter of 246 ± 12 nm, as… Mehr anzeigen

The utility of calcium oxide nanoparticles in the biomedical and physical fields has instigated their biocompatible synthesis and production. Moreover, it is important to investigate their biocompatibility at the molecular level for biomedical and ecotoxicological concern. This study explores the green synthesis of calcium oxide nanoparticles (CaONP) using Crescentia cujete leaf extract. The synthesized CaONP were found to have a size of 62 ± 06 nm and a hydrodynamic diameter of 246 ± 12 nm, as determined by FE-SEM and dynamic light scattering (DLS). CaONP was stable in fish medium with a zeta potential of −23 ± 11 mV. The biocompatibility of the CaONP was investigated with adult zebrafish bearing an LC50 of 86.32 µg/mL. Cellular and molecular investigation revealed the mechanism of biocompatibility as a consequence of elicited reactive oxygen species leading to apoptosis, due to accumulation and internalization of CaONP in exposed zebrafish. The study provided detailed information about the mechanistic biocompatibility and a defined horizon of green synthesis of CaONP for biomedical and ecological purposes. Weniger anzeigen

Next Generation Materials for Batteries consolidates many different areas of battery technology into a single resource and summarizes the fundamentals of battery materials. It details the tools used in materials research and describes some of the most promising recent developments.

The book:

• Combines theoretical and computational methods with experimental battery research, while demonstrating how findings from one field can support efforts in another
• Explores materials… Mehr anzeigen

Next Generation Materials for Batteries consolidates many different areas of battery technology into a single resource and summarizes the fundamentals of battery materials. It details the tools used in materials research and describes some of the most promising recent developments.

The book:

• Combines theoretical and computational methods with experimental battery research, while demonstrating how findings from one field can support efforts in another
• Explores materials including Na-ion batteries as alternatives to the Li-ion batteries in wide use today
• Provides an outlook and direction for next generation battery materials
This timely book is an ideal resource for Ph.D. and postdoctoral researchers in battery materials, super capacitors, solid-state physics, and electrochemistry. Researchers working in the manufacturing and production of batteries, consumer electronics, hybrid vehicles, and other industries as well as policy makers and those interested in sustainable energy will find this book an invaluable reference. Weniger anzeigen

Aim: Fabrication of nanopepper (NP) for antibacterial application and elucidation of its molecular and cellular biocompatibility. Materials & methods: Synthesis of NP was achieved using a high-energy ball milling method. Following characterization, its antibacterial activity and cellular and molecular biocompatibility were evaluated in vitro by experimental and computational approaches. Results: A total of 15 h of milling pepper produced NP with a size of 44 ± 12 nm and zeta potential of -22 ±… Mehr anzeigen

Aim: Fabrication of nanopepper (NP) for antibacterial application and elucidation of its molecular and cellular biocompatibility. Materials & methods: Synthesis of NP was achieved using a high-energy ball milling method. Following characterization, its antibacterial activity and cellular and molecular biocompatibility were evaluated in vitro by experimental and computational approaches. Results: A total of 15 h of milling pepper produced NP with a size of 44 ± 12 nm and zeta potential of -22 ± 12 mV. Bulk pepper and NP showed antibacterial activity and an LC50 of 1.9 μM and 2.1 μM in HCT116 colon cells. Components of pepper, piperine and β-caryophyllene were found to interact with superoxide dismutase [Cu-Zn] and apoptotic protease-activating factor-1-caspase-9 through different amino acids via H-bonds. Conclusion: NP exhibits significant antibacterial activity with cellular biocompatibility due to intrinsic atomic interaction. Weniger anzeigen

The manuscript entitled “Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2” is a novel topic that will be of interest to the readers. Ghahremanpour et.al. summarize in this paper, the current status in the potential development of drugs against COVID-19 specifically targeting Main Protease enzyme. The article gives an interesting scientific perspective on a field that has only recently boomed; focusing mostly on the pipeline that most of the… Mehr anzeigen

The manuscript entitled “Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2” is a novel topic that will be of interest to the readers. Ghahremanpour et.al. summarize in this paper, the current status in the potential development of drugs against COVID-19 specifically targeting Main Protease enzyme. The article gives an interesting scientific perspective on a field that has only recently boomed; focusing mostly on the pipeline that most of the bioinformaticians/data scientists do to investigate or repurpose drugs against a specific disease for instance COVID-19 in this case. It is a well-written, needed, and useful summary of the current status of the pandemic from a certain perspective. The authors, however, need to be bolder and more analytical. This is an opinion piece, yet I see little opinion. A certain view is implied by the organization of the paper and the references chosen, but they could be more explicit. With modifications addressing the detailed comments below and better recognizing the complexity of the current data publication landscape, this will be a worthwhile research paper. With more significant modification where the authors dig deeper into the complexities and controversies and truly grapple with their implications to suggest a way forward, this could be a very influential paper. It is possible that the definitions of “publication” and “peer-review” need not be just stretched but changed or even rejected. Weniger anzeigen

Aim: To synthesize biocompatible and ecofriendly silver nanoparticles (AgNPs) and elucidate their in vivo molecular and cellular nanotoxicity at an atomic level. Materials & methods: AgNPs were biosynthesized using Andrographolide and their in vivo cellular and molecular biocompatibility was evaluated using zebrafish embryos. Results: AgNPs with a size of 80 nm and ζ potential of -52 mV were obtained. The LC50 for the AgNPs embryonic zebrafish was found to be 125 μg/ml. AgNPs induced reactive… Mehr anzeigen

Aim: To synthesize biocompatible and ecofriendly silver nanoparticles (AgNPs) and elucidate their in vivo molecular and cellular nanotoxicity at an atomic level. Materials & methods: AgNPs were biosynthesized using Andrographolide and their in vivo cellular and molecular biocompatibility was evaluated using zebrafish embryos. Results: AgNPs with a size of 80 nm and ζ potential of -52 mV were obtained. The LC50 for the AgNPs embryonic zebrafish was found to be 125 μg/ml. AgNPs induced reactive oxygen species production and elicit apoptosis mechanistically, then nanoparticles were shown to interact with caspase-3 and caspase-9 proteins through proline, cysteine, glycine and histidine amino acid residues via H-bond of corresponding bond energies. Conclusion: Biosynthesized AgNPs have potential to be used for biomedical and therapeutic applications. Weniger anzeigen

Extensive use of magnetic iron oxide (magnetite) nanoparticles (IONP) has raised concerns about their biocompatibility. It has also stimulated the search for its green synthesis with greater biocompatibility. Addressing the issue, this study investigates the molecular nanotoxicity of IONP with embryonic and adult zebrafish, and reveal novel green fabrication of iron oxide nanoparticles (P-IONP) using medicinal plant extract of Phyllanthus niruri. The synthesized P-IONP was having a size of 42 ±… Mehr anzeigen

Extensive use of magnetic iron oxide (magnetite) nanoparticles (IONP) has raised concerns about their biocompatibility. It has also stimulated the search for its green synthesis with greater biocompatibility. Addressing the issue, this study investigates the molecular nanotoxicity of IONP with embryonic and adult zebrafish, and reveal novel green fabrication of iron oxide nanoparticles (P-IONP) using medicinal plant extract of Phyllanthus niruri. The synthesized P-IONP was having a size of 42 ± 08 nm and a zeta potential of -38 ± 06 mV with hydrodynamic diameter of 109 ± 09 nm and 90emu/g magnetic saturation value. High antibacterial efficacy of P-IONP was found against E.coli. Comparative in vivo biocompatibility assessment with zebrafish confirmed higher biocompatibility of P-IONP compared to commercial C-IONP in the relevance of mortality rate, hatching rate, heart rate, and morphological abnormalities. LC50 of P-IONP and C-IONP was 202 μg/ml and 126 μg/ml, respectively. Molecular nano-biocompatibility analysis revealed the phenomenon as an effect of induced apoptosis lead by dysregulation of induced oxidative stress due to structural and functional influence of IONP to Sod1 and Tp53 proteins through intrinsic atomic interaction. Weniger anzeigen

Nano-systems have shown promoting results and significant progress in drug delivery and biomedical applications. However, control and targeted delivery of drugs or genes are limited due to their physicochemical and functional properties. In this regard, the core-shell type nanoparticles are promising nanocarrier systems for controlled and targeted drug delivery applications. These functional nanoparticles are being emerged as a particular class of nano-systems because of their unique… Mehr anzeigen

Nano-systems have shown promoting results and significant progress in drug delivery and biomedical applications. However, control and targeted delivery of drugs or genes are limited due to their physicochemical and functional properties. In this regard, the core-shell type nanoparticles are promising nanocarrier systems for controlled and targeted drug delivery applications. These functional nanoparticles are being emerged as a particular class of nano-systems because of their unique advantages, including high surface area, and easy surface modification and functionalization. Such unique advantages can facilitate core-shell nanoparticles towards selectively mingling of two or more different functional properties in a single nanosystem to achieve desired physicochemical properties essential for effective targeted drug delivery. Several types of core-shell nanoparticles, such as metallic, magnetic, silica-based, upconversion, and carbon-based core-shell nanoparticles, etc. have been designed and developed for drug delivery applications. Keeping scope, demand, and challenges in view, presented mini-review explores state-of-art developments and advancements in core-shell nanoparticle systems, their desired structure-property relationships, newly generated properties, the effect of parameter controlling, surface modifications, functionalization, and last but not least, the promising applications in the field of drug delivery, biomedical, and tissue engineering. This review also supports significant future research to develop multi-cores and shells based functional nano-systems to investigate nano-therapies needed for advanced healthcare systems for personalized health wellness. Weniger anzeigen

The development of compact Lithium-Sulfur (Li-S) batteries with improved performances is becoming one of the most desirable aspects of future energy technologies. Beyond Li-ion batteries, Li-S is of high importance to follow that adapts to the specificity of each application. It is one of the best candidates for high-performance energy storage systems due to its large theoretical capacity (1674 mAhg–1) and the energy density (2600 Whkg–1) relative to Li-ion batteries (300 Whkg–1). Nevertheless,… Mehr anzeigen

The development of compact Lithium-Sulfur (Li-S) batteries with improved performances is becoming one of the most desirable aspects of future energy technologies. Beyond Li-ion batteries, Li-S is of high importance to follow that adapts to the specificity of each application. It is one of the best candidates for high-performance energy storage systems due to its large theoretical capacity (1674 mAhg–1) and the energy density (2600 Whkg–1) relative to Li-ion batteries (300 Whkg–1). Nevertheless, the high-cell polarization and the shuttle effect constitute an enormous challenge towards the concrete applications of Li-S batteries. In this work, the first-principles calculations based on Density Functional Theory (DFT) have been used to explore the role of h-BAs monolayer as a promising positive electrode for Li-S batteries. The binding and electronic characteristics of lithium polysulfides (LiPSs) on h-BAs monolayer have been explored. Reported results highlight the potential of h-BAs monolayer as a moderate host material given the binding energies of different LiPSsvaries from 0.47 eV to 3.55 eV. A more detailed analysis of the complex binding mechanisms is carried out by investigating the components of van-der-Waals (vdW), physical and chemical interactions. The defected surface of h-BAs monolayer has optimum binding energies with LiPSs for Li-S batteries. All these findings provide valuable insights into the binding and electronic characteristics of h-BAs monolayer as a promising anchoring material for Li-S batteries. Weniger anzeigen

Solid-state systems serve as a candidate for clean energy applications driven by current technological demands. In this effort, density functional theory (DFT) has become a valuable asset to investigate the intrinsic electronic properties and holds a substantial promise for guiding the discovery of new materials. Herein, we have investigated the Li and Na decorated 2D boron phosphide (BP) monolayer as a potential candidate for hydrogen storage due to its lightweight and structural stability. Li… Mehr anzeigen

Solid-state systems serve as a candidate for clean energy applications driven by current technological demands. In this effort, density functional theory (DFT) has become a valuable asset to investigate the intrinsic electronic properties and holds a substantial promise for guiding the discovery of new materials. Herein, we have investigated the Li and Na decorated 2D boron phosphide (BP) monolayer as a potential candidate for hydrogen storage due to its lightweight and structural stability. Li and Na adatoms prefer to adsorb at the center of the hexagon with the binding energies 0.36 and 0.26 eV, respectively. The thermodynamic stabilities of BP monolayer in cases of 4Li@BP and 4Na@BP systems were evaluated at room temperature using ab initio molecular dynamics (AIMD) simulations. The study of the electronic structure revealed that the semiconducting BP sheets become metallic after the adatom adsorption. It was found that the dispersed Li and Na atoms on the monolayer surface significantly increase both the hydrogen binding energies and the hydrogen storage capacities. With one-sided coverage of Li and Na atoms, four H2 molecules were adsorbed with a gravimetric capacity of 4.917 and 4.558 wt%, respectively. For double-sided adatom coverage, a total of 16H2 molecules was captured around 4Li@BP and 4Na@BP complex with a gravimetric capacity of 7.402 and 6.446 wt%, respectively. These results suggest that boron phosphide (BP) can act as an effective substrate for H2 storage by carefully engineering it with metal decoration.
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An analog of graphene, graphitic carbon nitride (g-C3N4), is a promising metal-free conjugated polymer, owing to its excellent performance in biosensing and photocatalysis. We have demonstrated the adsorption of twenty-five amino acids (AA) employing DFT-D3 correction method of Grimme's dispersion and the non-equilibrium Green's function (NEGF) for describing the coherent transport in molecular devices coupled with adsorption energies, substrate-adsorbate distances, the density of states… Mehr anzeigen

An analog of graphene, graphitic carbon nitride (g-C3N4), is a promising metal-free conjugated polymer, owing to its excellent performance in biosensing and photocatalysis. We have demonstrated the adsorption of twenty-five amino acids (AA) employing DFT-D3 correction method of Grimme's dispersion and the non-equilibrium Green's function (NEGF) for describing the coherent transport in molecular devices coupled with adsorption energies, substrate-adsorbate distances, the density of states, charge transfer mechanism, molecular dynamics, work function, and bonding patterns. We have also depicted the current-voltage (I–V) characteristics where the curves of current vs. bias voltage (I–Vb) display a distinct response for each AA. Furthermore, we have illustrated the anti-bacterial mechanism of g-C3N4 utilizing bioinformatics study and compared it with DFT studies. We found evidence of a difference in transport, electronic as well as molecular mechanisms reinforcing the possibility of g-C3N4 applications based on sensors for AA sequencing of proteins, water-disinfection technique, and microbial control. Weniger anzeigen

The identification of reactive intermediates during molecule-to-nanoparticle (NP) transformation has great significance in comprehending the mechanism of NP formation and, therefore, optimizing the synthetic conditions and properties of the formed products. We report here the room temperature (RT) synthesis of AgCuSe NPs from the reaction of di-tert-butyl selenide with trifluoroacetates (TFA) of silver(I) and copper(II). The isolation and characterization of a molecular species during the… Mehr anzeigen

The identification of reactive intermediates during molecule-to-nanoparticle (NP) transformation has great significance in comprehending the mechanism of NP formation and, therefore, optimizing the synthetic conditions and properties of the formed products. We report here the room temperature (RT) synthesis of AgCuSe NPs from the reaction of di-tert-butyl selenide with trifluoroacetates (TFA) of silver(I) and copper(II). The isolation and characterization of a molecular species during the course of this reaction, [Ag2Cu(TFA)4(tBu2Se)4] (1), which shows extraordinary reactivity and interesting thermochromic behavior (blue at 0 °C and green at RT), confirmed that ternary metal selenide NPs are formed via this intermediate species. Similar reactions with related dialkyl chalcogenide R2E resulted in the isolation of molecular species of similar composition, [Ag2Cu(TFA)4(R2E)4] [R = tBu, E = S (2); R = Me, E = Se (3); R = Me, E = S (4)], which are stable at RT but can be converted to ternary metal chalcogenides at elevated temperature. Density functional theory calculations confirm the kinetic instability of 1 and throw light on its thermochromic properties. Weniger anzeigen

In the present work, we systematically investigated the structural, electronic and optical properties of MoS2/Si2BN heterostructure based on first-principles calculations. Firstly, the charge transport and optoelectronic properties of MoS2 and Si2BN heterostructures are systematically computed. We find that the positions of valence and conduction band edge of MoS2 and Si2BN change with the Fermi level and form a Schottky contact heterostructure with superior optical absorption spectra… Mehr anzeigen

In the present work, we systematically investigated the structural, electronic and optical properties of MoS2/Si2BN heterostructure based on first-principles calculations. Firstly, the charge transport and optoelectronic properties of MoS2 and Si2BN heterostructures are systematically computed. We find that the positions of valence and conduction band edge of MoS2 and Si2BN change with the Fermi level and form a Schottky contact heterostructure with superior optical absorption spectra. Furthermore, charge density difference profile and Bader charge analysis indicated that the internal electric field will facilitate the separation of electrons-holes (e-/h+) pair at the MoS2/Si2BN interface and restrain the carrier recombination. Therefore, this present work provides an insightful understanding of the physical mechanism for the better photocatalytic performance of this new system and offers instructions for fabricating superior Si2BN-based heterostructure photocatalysts. Weniger anzeigen

Developing stable metal-free materials with highly efficient hydrogen evolution reaction (HER) has received intense research interest due to their renewable and environmental friendliness properties. In this work, we systematically investigated the HER catalytic activity of newly h-B2O monolayer based on first principles calculations. The results show B site in h-B2O structure is energetically favorable for hydrogen with the calculated Gibbs free energy ∆G(H*)) of -0.07 eV, which is comparative… Mehr anzeigen

Developing stable metal-free materials with highly efficient hydrogen evolution reaction (HER) has received intense research interest due to their renewable and environmental friendliness properties. In this work, we systematically investigated the HER catalytic activity of newly h-B2O monolayer based on first principles calculations. The results show B site in h-B2O structure is energetically favorable for hydrogen with the calculated Gibbs free energy ∆G(H*)) of -0.07 eV, which is comparative with Pt catalyst (∆G(H*)= -0.09 eV). Moreover, the catalytic active of h-B2O monolayer is quite robust with increasing hydrogen coverages (from 1/9 to 9/9). Interestingly, the HER activity of h-B2O monolayer is sensitive to the strains-driven. For example, applied tensile strains (0 to 2%) could weaken the bonding between hydrogen and the substrate, resulting in ∆G(H*) even close to 0 eV. Whereas, the opposite trend is found for applied compressive strain. After analyzing the DOS, we found the h-B2O monolayer with absorbed hydrogen remains metallic property, still exhibiting excellent electrical conductivity. These results reveal the metal-free h-B2O monolayer is a promising candidate for HER applications. Weniger anzeigen

In the present work, we systematically investigated the adsorption mechanism of canonical DNA nucleobases and their two nucleobase pairs on single-layer gallium sulfide (GaS) substrate using DFT+D3 methods. The GaS substrate has chemical interactions with molecules 0.02 |e| 0.11 |e| from molecules to monolayer GaS surface. Due to the chemical interactions of adenine, cytosine, guanine, and thymine on the monolayer GaS surface, the work function is decreased by 0.69, 0.60, 0.97, and 0.20 eV… Mehr anzeigen

In the present work, we systematically investigated the adsorption mechanism of canonical DNA nucleobases and their two nucleobase pairs on single-layer gallium sulfide (GaS) substrate using DFT+D3 methods. The GaS substrate has chemical interactions with molecules 0.02 |e| 0.11 |e| from molecules to monolayer GaS surface. Due to the chemical interactions of adenine, cytosine, guanine, and thymine on the monolayer GaS surface, the work function is decreased by 0.69, 0.60, 0.97, and 0.20 eV respectively. It is displayed that the bandgap of the monolayer GaS sheet can be significantly affected as induced molecular electronic states tend to appear near the Fermi level region due to the chemical and physisorption mechanism. We have also investigated the transport properties of DNA nucleobases AT and GC pair molecules on the GaS surface, which shows the significant reduction of zero-bias transmission spectra. Moreover, with and without DNA nucleobases AT and GC pairs molecules absorptions on the GaS surface clearly expressed in terms of distinct current signals can be observed as ON and OFF states for this device. The distinctive nucleobase adsorption energies and different I-V response may serve as potential probes for selective detection of nucleobase molecules in imminent DNA sequencing applications based on monolayer GaS surface. Weniger anzeigen

Monolayered carbon phosphide (CP) with semi-metallic electrical conductivity and graphene-like Dirac cone response, has attracted significant attention to advanced nanoelectronics community, gas sensing devices. The CP monolayer exhibits a semi-metallic behavior in the x-direction and a semiconducting behavior in the y-direction. With the presence of graphene-like Dirac cones, it holds highly anisotropic carrier mobility characteristics. Here, we introduce the first-principle theoretical… Mehr anzeigen

Monolayered carbon phosphide (CP) with semi-metallic electrical conductivity and graphene-like Dirac cone response, has attracted significant attention to advanced nanoelectronics community, gas sensing devices. The CP monolayer exhibits a semi-metallic behavior in the x-direction and a semiconducting behavior in the y-direction. With the presence of graphene-like Dirac cones, it holds highly anisotropic carrier mobility characteristics. Here, we introduce the first-principle theoretical calculations for understanding the adsorption mechanism of different gas molecules, CO, CO2, NH3, NO and NO2 monolayer based electronic sensing devices. The binding strengths of these gas molecules adsorbed on the CP layer are much stronger than other reported 2D materials, such as graphene, blue phosphorene, germanene, etc. Additionally, the charge transfer analysis also supported an enhanced binding strength due to the sufficient amount of charge sharing between CP monolayer and gas molecules. We further present an extensive study about the transport properties of CP monolayer sensor device with electrodes made out of identical material. The transmissions characteristics, the density of states, and I-V response supported by analysis of charge distribution of CP monolayer by adsorption of CO, CO2, NH3, NO, and NO2. molecules have been calculated by using density functional theory (DFT) and non-equilibrium Green’s function (NEGF). Presented theoretical investigations reveal CP monolayer-based device exhibits improved characteristics and could lead the foundation towards constructing the highly sensitive nanosensor devices. Weniger anzeigen

The design and synthesis of a necklace‐like nitrogen‐doped tubular carbon (NTC) are presented by growing microporous polyhedral ZIF‐8 particles and a uniform layer of ZIF‐8 on sacrificial ZnO tetrapods (ZTPs). Oxygen vacancies together with defect regions on the surface of the ZTPs result in the formation of ZIF‐8 polyhedra in conjunction with a very thin shell. This necklace‐like NTC structure has a high N content, very large surface area, ultrahigh microporosity, and quite high electrical… Mehr anzeigen

The design and synthesis of a necklace‐like nitrogen‐doped tubular carbon (NTC) are presented by growing microporous polyhedral ZIF‐8 particles and a uniform layer of ZIF‐8 on sacrificial ZnO tetrapods (ZTPs). Oxygen vacancies together with defect regions on the surface of the ZTPs result in the formation of ZIF‐8 polyhedra in conjunction with a very thin shell. This necklace‐like NTC structure has a high N content, very large surface area, ultrahigh microporosity, and quite high electrical conductivity. NTC‐based symmetrical supercapacitor and zinc‐ion capacitor (ZIC) devices are fabricated and their electrochemical performance is measured. The NTC supercapacitor shows an ultrahigh rate capability (up to 2000 mV s−1) and promising cycle life, retaining 91.5% of its initial performance after 50 000 galvanostatic charge–discharge cycles. An aqueous ZIC, constructed using the NTC, has a specific capacitance of 341.2 F g−1 at a current density of 0.1 A g−1 and an energy density of 189.6 Wh kg−1 with a 2.0‐V voltage window, respectively. The outstanding performance is attributed to the NTC high N‐doping content, a continuous “polyhedral 3D hollow” architecture and the highly porous microtubular arms exhibiting very high surface area. Weniger anzeigen

Increasing demand for magnesium oxide (MgO) nanoparticles (NP) due to their extensive use in different physical and biological applications has raised concern on their biocompatibility and toxicity to human health and ecological safety. This has instigated quest for detailed information on their toxicity mechanism, along with ecofriendly synthesis as a potential solution. This study explores the toxicity of MgO NP at the molecular level using embryonic zebrafish (Danio rerio) and depicts the… Mehr anzeigen

Increasing demand for magnesium oxide (MgO) nanoparticles (NP) due to their extensive use in different physical and biological applications has raised concern on their biocompatibility and toxicity to human health and ecological safety. This has instigated quest for detailed information on their toxicity mechanism, along with ecofriendly synthesis as a potential solution. This study explores the toxicity of MgO NP at the molecular level using embryonic zebrafish (Danio rerio) and depicts the green synthesis of MgO (G-MgO) NP using the extract from a medicinal plant Calotropis gigantea. Synthesized G-MgO NP were characterized using microscopy, spectroscopy, and dynamic light scattering. Stable 55 ± 10 nm sized MgO NP were generated with a zeta potential of 45 ± 15 mV and hydrodynamic size 110 ± 20 nm. UV–Vis spectrum showed a standard peak at 357 nm. Comparative cellular toxicity analysis showed higher biocompatibility of G-MgO NP compared to MgO NP with reference to the morphological changes, notochord development, and heartbeat rate in embryonic zebrafish LC50 of G-MgO NP was 520 μg/mL compared to 410 μg/mL of MgO NP. Molecular toxicity investigation revealed that the toxic effects of MgO NP was mainly due to the influential dysregulation in oxidative stress leading to apoptosis because of the accumulation and internalization of nanoparticles and their interaction with cellular proteins like Sod1 and p53, thereby affecting structural integrity and functionality. The study delineated the nanotoxicity of MgO NP and suggests the adoption and use of new green methodology for future production. Weniger anzeigen

Overcoming the global energy crisis due to vast economic expansion with the advent of human reliance on energy-consuming labor-saving devices necessitates the demand for next-generation technologies in the form of cleaner energy storage devices. The technology accelerates with the pace of developing energy storage devices to meet the requirements wherever an unanticipated burst of power is indeed needed in a very short time. Supercapacitors are predicted to be future power vehicles because they… Mehr anzeigen

Overcoming the global energy crisis due to vast economic expansion with the advent of human reliance on energy-consuming labor-saving devices necessitates the demand for next-generation technologies in the form of cleaner energy storage devices. The technology accelerates with the pace of developing energy storage devices to meet the requirements wherever an unanticipated burst of power is indeed needed in a very short time. Supercapacitors are predicted to be future power vehicles because they promise faster charging times and do not rely on rare elements such as lithium. At the same time, they are key nanoscale device elements for high-frequency noise filtering with the capability of storing and releasing energy by electrostatic interactions between the ions in the electrolyte and the charge accumulated at the active electrode during the charge/discharge process. There have been several developments to increase the functionality of electrodes or finding a new electrolyte for higher energy density, but this field is still open to witness the developments in reliable materials-based energy technologies. Nanoscale materials have emerged as promising candidates for the electrode choice, especially in 2D sheet and folded tubular network forms. Due to their unique hierarchical architecture, excellent electrical and mechanical properties, and high specific surface area, nanotubular networks have been widely investigated as efficient electrode materials in supercapacitors, while maintaining their inherent characteristics of high power and long cycling life. In this review, we briefly present the evolution, classification, functionality, and application of supercapacitors from the viewpoint of nanostructured materials to apprehend the mechanism and construction of advanced supercapacitors for next-generation storage devices. Weniger anzeigen

Lexitropsins are small molecules that bind to the minor groove of DNA as antiparallel dimers in a specific orientation. These molecules have shown therapeutic potential in the treatment of several diseases; however, the development of these molecules to target particular genes requires revealing the factors that dictate their preferred orientation in the minor grooves, which to date have not been investigated. In this study, a distinct structure (thzC) was carefully designed as an analog of a… Mehr anzeigen

Lexitropsins are small molecules that bind to the minor groove of DNA as antiparallel dimers in a specific orientation. These molecules have shown therapeutic potential in the treatment of several diseases; however, the development of these molecules to target particular genes requires revealing the factors that dictate their preferred orientation in the minor grooves, which to date have not been investigated. In this study, a distinct structure (thzC) was carefully designed as an analog of a well-characterized lexitropsin (thzA) to reveal the factors that dictate the preferred binding orientation. Comparative evaluations of the biophysical and molecular modeling results of both compounds showed that the position of the dimethylaminopropyl group and the orientation of the amide links of the ligand with respect to the 5'-3'-ends; dictate the preferred orientation of lexitropsins in the minor grooves. These findings could be useful in the design of novel lexitropsins to selectively target specific genes. Weniger anzeigen

Salmonella, an Enterobacteria is a therapeutically important pathogen for the host. The advancement of genome sequencing of S. enterica serovar Enteritidis have identified a distinct ROD9 pathogenic island, imparting virulence. The occurrence of 17 ROD9 hypothetical proteins, necessitates subsequent bioinformatics approach for structural and functional aspects of protein-protein relations or networks in different pathogenic phenotypes express. A collective analysis using predictive… Mehr anzeigen

Salmonella, an Enterobacteria is a therapeutically important pathogen for the host. The advancement of genome sequencing of S. enterica serovar Enteritidis have identified a distinct ROD9 pathogenic island, imparting virulence. The occurrence of 17 ROD9 hypothetical proteins, necessitates subsequent bioinformatics approach for structural and functional aspects of protein-protein relations or networks in different pathogenic phenotypes express. A collective analysis using predictive bioinformatics tools that includes NCBI-BLASTp and BLAST2GO annotated the motif patterns and functional significance. The VFDB identified 10 virulence proteins at both genomic and metagenomic level. Phylogenetic analysis revealed a divergent and convergent relationship between 17 ROD9 and 41 SP-1 proteins. Here, combining a comprehensive approach from sequence based, motif recognitions, domain identification, virulence ability to structural modelling provides a precise function to ROD9 proteins biological network, for which no experimental information is available. Weniger anzeigen

With the unprecedented progresses of nanotechnology, metallic nanoparticles (MNPs) synthesized by green approaches have received global attention due to their low toxicity for the mankind. The advent in nanomaterial studies and their applications provoked issue of their toxicity and biocompatibility with respect to ecosystem and human health. This chapter provides glimpse to green synthesis and functionalization of nanoparticles used for the environmental remediation as well as highlights the… Mehr anzeigen

With the unprecedented progresses of nanotechnology, metallic nanoparticles (MNPs) synthesized by green approaches have received global attention due to their low toxicity for the mankind. The advent in nanomaterial studies and their applications provoked issue of their toxicity and biocompatibility with respect to ecosystem and human health. This chapter provides glimpse to green synthesis and functionalization of nanoparticles used for the environmental remediation as well as highlights the “state of the art” in exploring various environment-friendly synthesis approaches. However, the field of nanoscience has blossomed over the last two decades to unfold to unleash its power on our day-to-day lives of various nanotechnological production processes. Also new strategies have been applied for synthesis and industrial preparation. In particular, this chapter discusses green nanotechnology-based production of biocompatible Ag and Au nanoparticles and their biomedical applications and also enlightens the platform for innovative antibacterial efficacy and its cytotoxicity. Weniger anzeigen

The current study analyzed and optimized the concentration of NaOH for alkaline pretreatment of kitchen refuse for biogas production. Also, the benefits of microwave assistance in enhanced biogasification of kitchen refuse were evaluated. The TS, VS and structural changes were compared using standard experimental techniques. Molecular dynamics was investigated for the molecular level changes leading to higher biogasification in NaOHmicrowave combined pretreatment. The methane and biogas yields… Mehr anzeigen

The current study analyzed and optimized the concentration of NaOH for alkaline pretreatment of kitchen refuse for biogas production. Also, the benefits of microwave assistance in enhanced biogasification of kitchen refuse were evaluated. The TS, VS and structural changes were compared using standard experimental techniques. Molecular dynamics was investigated for the molecular level changes leading to higher biogasification in NaOHmicrowave combined pretreatment. The methane and biogas yields were calculated to validate the benefits of microwave assistance in efficient biogasification. The NaOH-microwave combined pretreatment showed higher VS production. Microwave treatment degraded and removed lignin more efficiently. Molecular dynamics studies revealed the induction of configurational instability in lignin and cellulose molecules with variable temperatures. The methane and biogas production increased with 6% NaOH concentration, and decreased at higher NaOH concentration till 10%. Microwave assistance declined the required NaOH concentration further to 4%. Thus, as compared to 6% NaOH concentration required for an efficient pretreatment, the kitchen refuse was efficiently pretreated with 4% NaOH concentration when combined with a 30 min duration microwaving. The experimental and computational data provided a detailed analysis proposing an optimized, novel and promising method to pretreat kitchen refuse for efficient and enhanced biogas production. Weniger anzeigen

In book: Progress in Botany Vol. 80 DOI: 10.1007/978-3-030-04477-0_6

In recent decade, Gold nanoparticles(AuNP) have been proved to be one of the potential candidates in almost all biological and physical application. With the increasing demand on industrial and clinical level, green synthesis techniques has emerged as the potential method with respect to their biocompatibility with biological models. The current study reveals a novel green methodology for synthesis of AuNP using aqueous extract of Andrographis peniculata. Physiochemical properties of… Mehr anzeigen

In recent decade, Gold nanoparticles(AuNP) have been proved to be one of the potential candidates in almost all biological and physical application. With the increasing demand on industrial and clinical level, green synthesis techniques has emerged as the potential method with respect to their biocompatibility with biological models. The current study reveals a novel green methodology for synthesis of AuNP using aqueous extract of Andrographis peniculata. Physiochemical properties of Synthesized AuNP were determined by different standard physical methods like UV–vis spectroscopy, Dynamic light scattering, SEM and EDX. in vivo biological properties of the synthesized AuNP were unrevealed using zebrafish embryonic model. Molecular and computational analysis of synthesis revealed the role of psbA (Photosystem II protein D1) in capping and stabilization of AuNP. Synthesized AuNp were found to have a size and zeta potential of 56 ± 12 nm and -32 ± 09 mV with exhibition of SPR peak at 560 nm. LC50 of AuNP was found to be 116 μg/ml inducing morphological and developmental changes in Zebrafish embryos. Analysis of cytotoxicity mechanism revealed the cytotoxicity as a consequence of enhanced reactive oxygen species leading to enhanced apoptosis in embryonic zebrafish on exposure of AuNP. Weniger anzeigen

Study highlights the green synthesis of gold nanoparticles by aqueous leaf extract of medicinal plant Andrographis peniculata. Synthesis is carried by the capping and stabilization of PSII proteins present in leaf extract of Andrographis peniculata. In vivo biological effect of AuNP is mediated by ROS induction followed by apoptosis which lead to morphological and developmental changes in zebrafish embryos(Danio rerio).

Emergence of silver nanoparticles (AgNPs) as a potent antibacterial agent for clinical application has raised attention towards its mode of action and needs detailed understanding of the mechanism. The current study investigates the influential role of Hha-TomB toxin-antitoxin system in determination of AgNPs antibacterial activity. AgNPs were synthesized by biogenic process using bacterial supernatant and were characterized for their physiochemical properties. Microbiological and computational… Mehr anzeigen

Emergence of silver nanoparticles (AgNPs) as a potent antibacterial agent for clinical application has raised attention towards its mode of action and needs detailed understanding of the mechanism. The current study investigates the influential role of Hha-TomB toxin-antitoxin system in determination of AgNPs antibacterial activity. AgNPs were synthesized by biogenic process using bacterial supernatant and were characterized for their physiochemical properties. Microbiological and computational assays like molecular docking, growth curve analysis, live/dead assay, oxidative stress and apoptosis assay were performed with wild type (WT) and mutants (Dhha, DtomB) strains treated with AgNPs for eluci-dation of mechanism. Stable AgNPs having size 30-40 nm and zeta potential-32 ± 09 mV were synthesized. AgNPs have shown significant antibacterial activity against S. typhimurium. Influential role of Hha-TomB TA proteins was observed in antibacterial effect by their altered expression level change in ROS level and programmed cell death. Molecular investigation elucidated the effect of AgNPs as consequence of their interaction with cellular proteins with different amino acids via hydrophobic interaction leading to alteration of cellular metabolic processes like ROS induction and apoptosis causing ultimate death. The study provided a detail illustration of Hha-TomB TA system influence on antibacterial mechanism of AgNPs for wide spectrum clinical application. Weniger anzeigen

Implication of gold nanoparticles in industrial and day-to-day life products at extensive scale has raised concern about their toxicity to environment and human health. Moreover, quest of new technologies for production of biocompatible nanoparticles increased. This study explores the molecular toxicology of AuNP with enlightenment of their green synthesis using medicinal plant extract as reducing and stabilizing agent. Synthesized CAuNP were characterized for their physiochemical properties by… Mehr anzeigen

Implication of gold nanoparticles in industrial and day-to-day life products at extensive scale has raised concern about their toxicity to environment and human health. Moreover, quest of new technologies for production of biocompatible nanoparticles increased. This study explores the molecular toxicology of AuNP with enlightenment of their green synthesis using medicinal plant extract as reducing and stabilizing agent. Synthesized CAuNP were characterized for their physiochemical properties by standard techniques like FESEM, TEM, DLS, UV–Vis spectroscopy and FTIR. GCMS analysis revealed the involvement of –OH compounds for CAuNP synthesis. Determined size and zeta potential of CAuNP was found to be 21 ± 08 nm and –24 ± 11 mV with SPR peak at 554 nm. LC50 of CAuNP with zebrafish embryos was 69 ± 12 µg/ml compared to 52 ± 06 µg/ml of AuNP. Gold nanoparticles were found to exhibit concentration dependent morphological abnormalities with acute effect at cellular and molecular level. Experimental and computational analysis depicted the nanotoxicity of gold nanoparticles as a consequence of oxidative stress generation leading to apoptosis due to their influential interaction with Sod1, He1a and tp53 mRNA and proteins. The investigation deciphered the nanotoxicity of gold nanoparticles and suggested the implication of new green methodology for their future productions. Weniger anzeigen

Implication of gold nanoparticles in industrial and day-to-day life products at extensive scale has raised concern about their toxicity to environment and human health. Moreover, quest of new technologies for production of biocompatible nanoparticles increased. This study explores the molecular toxicology of AuNP with enlightenment of their green synthesis using medicinal plant extract as reducing and stabilizing agent. Synthesized CAuNP were characterized for their physiochemical properties by… Mehr anzeigen

Implication of gold nanoparticles in industrial and day-to-day life products at extensive scale has raised concern about their toxicity to environment and human health. Moreover, quest of new technologies for production of biocompatible nanoparticles increased. This study explores the molecular toxicology of AuNP with enlightenment of their green synthesis using medicinal plant extract as reducing and stabilizing agent. Synthesized CAuNP were characterized for their physiochemical properties by standard techniques like FESEM, TEM, DLS, UV–Vis spectroscopy and FTIR. GCMS analysis revealed the involvement of –OH compounds for CAuNP synthesis. Determined size and zeta potential of CAuNP was found to be 21 ± 08 nm and –24 ± 11 mV with SPR peak at 554 nm. LC50 of CAuNP with zebrafish embryos was 69 ± 12 µg/ml compared to 52 ± 06 µg/ml of AuNP. Gold nanoparticles were found to exhibit concentration dependent morphological abnormalities with acute effect at cellular and molecular level. Experimental and computational analysis depicted the nanotoxicity of gold nanoparticles as a consequence of oxidative stress generation leading to apoptosis due to their influential interaction with Sod1, He1a and tp53 mRNA and proteins. The investigation deciphered the nanotoxicity of gold nanoparticles and suggested the implication of new green methodology for their future productions. Weniger anzeigen

Aim: To investigate the biocompatibility of green synthesized copper oxide nanoparticles (CuO Np) using floral extract of Calotropis gigantea in room condition. Materials & methods: Green synthesized and characterized CuO Np was evaluated for their cellular and molecular biocompatibility by experimentally and computational molecular docking. Results: Synthesized CuO NP was found to have a size 32 ± 09 nm with ζ potential -35 ± 12 mV. LC50 value was found to be 190 μg/ml. In vitro and in silico… Mehr anzeigen

Aim: To investigate the biocompatibility of green synthesized copper oxide nanoparticles (CuO Np) using floral extract of Calotropis gigantea in room condition. Materials & methods: Green synthesized and characterized CuO Np was evaluated for their cellular and molecular biocompatibility by experimentally and computational molecular docking. Results: Synthesized CuO NP was found to have a size 32 ± 09 nm with ζ potential -35 ± 12 mV. LC50 value was found to be 190 μg/ml. In vitro and in silico cytotoxicity analysis with HEK293 cells revealed the cytotoxic effect of CuO Np as consequences of interaction with histidine and arginine amino acid residues of Sod3 and p53 proteins via hydrogen bond of length 3.09 and 3.32 Å leading to oxidative stress ensuing toward apoptosis and cell cycle arrest. Conclusion: The outcomes proved the synthesized material as an alternative to the conventional method of synthesizing copper nanoparticles for biomedical and clinical applications. Weniger anzeigen

Polycystic ovary syndrome (PCOS), a reproductive disorder which is common among women due to elevated male hormone (androgen levels) and prolonged menstrual cycles leading to complications for which the exact cause is a mystery till date. Factors responsible for PCOS are excess insulin, low grade inflammation, excess androgens and sometime heredity that can be a major cause for which genetic analysis may have some significant role in depicting the exact mechanism. Uncountable numbers of… Mehr anzeigen

Polycystic ovary syndrome (PCOS), a reproductive disorder which is common among women due to elevated male hormone (androgen levels) and prolonged menstrual cycles leading to complications for which the exact cause is a mystery till date. Factors responsible for PCOS are excess insulin, low grade inflammation, excess androgens and sometime heredity that can be a major cause for which genetic analysis may have some significant role in depicting the exact mechanism. Uncountable numbers of theories and hypothesis have been developed since the discovery of PCOS but many controversies still persists due to lack of clinical evidences. This Meta review focuses on unravelling the mechanism through genetic-genomic strategies in which whole genome and whole exome sequencing with targeted gene panels approaches may have a significant conclusion and strategies to decipher the genes responsible for PCOS. Rather focusing on the uni-directional diagnostic approaches, a unifying strategies combining both diagnostic and genetic techniques can be applied that will have increased impact in understanding the etiology of PCOS. Weniger anzeigen

Investigation of the biocompatibility of potential and commercially available dental material is a major challenge in dental science. This study demonstrates zebrafish model is a novel in vivo model for investigating the biocompatibility of dental materials. Two commercially available dental materials Mineral Trioxide Aggregate (MTA) and Biodentine™ were assessed for their biocompatibility. Biocompatibility analysis was performed in embryonic zebrafish with the help of standard toxicity assays… Mehr anzeigen

Investigation of the biocompatibility of potential and commercially available dental material is a major challenge in dental science. This study demonstrates zebrafish model is a novel in vivo model for investigating the biocompatibility of dental materials. Two commercially available dental materials Mineral Trioxide Aggregate (MTA) and Biodentine™ were assessed for their biocompatibility. Biocompatibility analysis was performed in embryonic zebrafish with the help of standard toxicity assays measuring essential parameters like survivability and hatching. Mechanistic and comparative analysis of toxicity was performed by oxidative stress analysis by measuring ROS induction and Apoptosis in zebrafish exposed to dental materials at different concentrations. Molecular investigation at protein level was done by a computational approach using in silico molecular docking and pathway analysis. Toxicity analysis showed a significant reduction in hatching and survivability rate along with morphological malformations with an increase in the concentration of exposed materials. ROS and apoptosis assay results revealed greater biocompatibility of Biodentine™ as compared to MTA which was concentration dependent. In silico analysis showed significant role of tricalcium silicate-protein (Sod1, tp53, RUNX2B) interaction in an exhibition of toxicity. The study provides a new vision and standard in dental material sciences for assessing the biocompatibility of potential novel and commercial available dental materials. Weniger anzeigen

High demand for silver nanoparticles due to their extensive applications in different field has raised need of eco-friendly green synthesis with determined biomedical effects. This study proposes a novel rapid controlled alkaline based green synthesis of antibacterial silver nanoparticles from Calotropis gigantea for reduced cytotoxic effects. Silver nanoparticles termed as FAg, FAg1N, and FAg5N were synthesized with the help of floral extract of Calotropis gigantea as reducing and capping… Mehr anzeigen

High demand for silver nanoparticles due to their extensive applications in different field has raised need of eco-friendly green synthesis with determined biomedical effects. This study proposes a novel rapid controlled alkaline based green synthesis of antibacterial silver nanoparticles from Calotropis gigantea for reduced cytotoxic effects. Silver nanoparticles termed as FAg, FAg1N, and FAg5N were synthesized with the help of floral extract of Calotropis gigantea as reducing and capping agent in presence of UV light and NaOH for catalysis and were characterized for their physiochemical properties by FESEM, DLS, UV–Visible spectrophotometry and FTIR. Facile synthesized Silver nanoparticles FAg1N and FAg5N showed enhanced antibacterial effects than FAg with increased NaOH concentration. Cytotoxic effect was found to be reduced at optimized alkaline conditioned FAg1N than FAg and FAg5N. Molecular dynamics study depicted the significant role of configurational change in “Calotropin” at variable alkalinity for controlling the size and physiological properties of synthesized AgNPs. The mechanism of cytotoxicity was revealed as consequences of variability in the interaction of Sod1 and P53 proteins with AgNPs surface for oxidative stress induction and programmed cell death. Weniger anzeigen

Improvising bioceramics for enhancement of their biocompatibility and physical properties has been a focus area for the dental industry. To further explore this area, this study reports the novel green synthesis and molecular in vitro biocompatibility of calcium aluminosilicate-chitosan nanohybrid (CAS-CH). The nanohybrids were synthesized by using high energy ball milling (HEBM) technique and characterized for their physiochemical properties using standard techniques like scanning electron… Mehr anzeigen

Improvising bioceramics for enhancement of their biocompatibility and physical properties has been a focus area for the dental industry. To further explore this area, this study reports the novel green synthesis and molecular in vitro biocompatibility of calcium aluminosilicate-chitosan nanohybrid (CAS-CH). The nanohybrids were synthesized by using high energy ball milling (HEBM) technique and characterized for their physiochemical properties using standard techniques like scanning electron microscopy (SEM) and dynamic light scattering (DLS). In vitro cytotoxicity evaluation of synthesized nanohybrid was done with RAW264.7 cell line using cell viability assays, such as, MTT, cellular morphology analysis, induction of oxidative stress and apoptosis. CAS-CH nanohybrid were synthesized at three milling time point; 1H, 2H and 3H. With increasing milling time, we found a reduction in size of particles and increased zeta potential. Viability of cells was found to be decreased with increase in concentration. Moreover, toxic effects like ROS generation and apoptosis were reduced with increasing milling time. Computational and experimental analysis elucidated the mechanism of toxicity as a consequence of influential functionality of Sod1 and p53 proteins due to interaction and internalization of the nanohybrids with amino acid residues via hydrogen bond and hydrophobic interaction. The detailed study depicted a novel way of synthesizing biocompatible bioceramic nanohybrid with a mechanistic insight of its cytotoxicity profile. Weniger anzeigen

With the enhancement of commercial manifestation of silver nanoparticles, concerned has risen on their accumulation in aquatic system and consequent effects on fish development and metabolism. In this study, experiments were conducted to assess the impacts of silver nanoparticles on early life cycles of fish considering Zebrafish (Danio rerio) as experimental model. Silver nanoparticles were synthesized through chemical reduction method and characterized through UV-visible spectroscopy, dynamic… Mehr anzeigen

With the enhancement of commercial manifestation of silver nanoparticles, concerned has risen on their accumulation in aquatic system and consequent effects on fish development and metabolism. In this study, experiments were conducted to assess the impacts of silver nanoparticles on early life cycles of fish considering Zebrafish (Danio rerio) as experimental model. Silver nanoparticles were synthesized through chemical reduction method and characterized through UV-visible spectroscopy, dynamic light scattering (DLS), and HR-TEM. Different sub lethal doses of nanosilver were applied (13.6, 21.6, 42.4, 64, and 128µgL−1) to post-fertilization phases of Zebrafish embryos and their interaction effects were monitored up to six days period. No significant morphological variations were observed at 13.6, 21.6, 42.4 µgL−1 dose of silver nanoparticles, whereas 64 and 128 µgL−1 exposure dose exhibited bending in myotome, deformity in tail region, somites, notochord and swelling in anterior and posterior region of embryos and larva. Hatching performances analysis elicited highest hatching success in 13.6 and 21.6 µgL−1 doses of silver nanoparticles followed by positive and negative control, whereas exposure dose of 64 and 128 µgL−1 exhibited comparatively lower success. Western blot analysis were conducted on developing hatchlings with Oct4 antibody and at 13.6 and 21.6 µgL−1dose,it showed over expression elucidating stimulatory role of nanosilver in these mentioned doses. In silico analysis depicted a firm interaction of nanosilver with Oct4 revealing their key role in growth stimulation of developing embryos. The study demonstrates the function of nanosilver as a growth promoter rather only as a toxicant in fish metabolic system. Weniger anzeigen

HIV-1 being the most widespread type worldwide accounts for almost 95% of all infections including HIV associated dementia (HAD) that triggers neurological dysfunction and neurodegeneration in patients. The common features associated with HAD and other neurodegenerative diseases are accumulation of amyloid plaques, neuronal loss and deterioration of cognitive abilities, amongst which amyloid fibrillation is considered to be a hallmark. The success of effective therapeutics lies in the… Mehr anzeigen

HIV-1 being the most widespread type worldwide accounts for almost 95% of all infections including HIV associated dementia (HAD) that triggers neurological dysfunction and neurodegeneration in patients. The common features associated with HAD and other neurodegenerative diseases are accumulation of amyloid plaques, neuronal loss and deterioration of cognitive abilities, amongst which amyloid fibrillation is considered to be a hallmark. The success of effective therapeutics lies in the understanding of mechanisms leading to neurotoxicity. Few viral proteins like gp-120 are known to be involved in aggregation and enhancement of viral infectivity while comprehending the neurotoxic role of some other proteins is still underway. In the current study, amyloidogenic potential of HIV-1 Vpu protein from brain isolate is investigated through computational approaches. The aggregation propensity of brain derived HIV-1 Vpu was assessed by several amyloid prediction servers that projected the region 4-35 to be amyloidogenic. The protein structure was modeled and subjected to 70ns molecular dynamics (MD) simulation to investigate the transformation of α-helical conformation of the predicted aggregate region into β-sheet, proposing the protein's ability to initiate fibril formation that is central to amyloidogenic proteins. The structural features of brain derived HIV-1 Vpu were consistent with the in silico amyloid prediction results that depicts the conformational change in the region 8-28 of which residues Ala8, Ile9, Val10, Ala19, Ile20 and Val21 constitutes β-sheet formation. The α-helix/β-sheet discordance of the predicted region was reflected in the simulation study highlighting the possible structural transition associated with HIV-1 Vpu protein of brain isolate. Weniger anzeigen

The incidence of lung cancer is amassed in the current era due to sophisticated vicissitude living that serves as a pre-eminent cause of mortality. PirH2, an oncogenic protein encoded by RCHY1 gene has ubiquitin-protein ligase activity has been experimentally determined to interact with p53 tumor suppressor protein that has the ability to promote apoptosis. The oncogenic protein contributes directly to malignant tumor development as interaction with p53 promotes proteasomal degradation of p53… Mehr anzeigen

The incidence of lung cancer is amassed in the current era due to sophisticated vicissitude living that serves as a pre-eminent cause of mortality. PirH2, an oncogenic protein encoded by RCHY1 gene has ubiquitin-protein ligase activity has been experimentally determined to interact with p53 tumor suppressor protein that has the ability to promote apoptosis. The oncogenic protein contributes directly to malignant tumor development as interaction with p53 promotes proteasomal degradation of p53. As a result, the loss of function of p53 due to DNA damage and abnormal signaling leads to malignant tumor(s). Thus regulation of PirH2 function is necessary to provide stability of p53 in response to several abnormal activities. Many experimental approaches have proven the fact that the interaction of p53 with PirH2 decreases the level of expression of p53 and repress its function. The in-silico work performed here focuses on finding a potential drug that could help in curing lung cancer and multiple other cancers as the drug targets cancer cells overexpressing PirH2.This involves homology modeling of PirH2 receptor, combinatorial library preparation of phytochemicals derived from Annona muricata (Graviola Plant), molecular docking and virtual screening studies of phytochemicals against the receptor to identify potential inhibitors that can serve to regulate the p53 activity by suppressing the expression of PirH2. Weniger anzeigen

The incidence of breast cancer is amassed in the current era due to the advent in urbanization, increase in sophisticated vicissitude living, and espousal of western lifestyles. Alpha- fetoprotein, a serum glycoprotein produced during embryonic development tends to act as the curative mediator and has anti-estrotrophic properties to inhibit the growth of estrogen- dependent tumor’s in breast cancer and metastasis. This oncofetal protein exhibits pharmaceutical activity during en route cancer… Mehr anzeigen

The incidence of breast cancer is amassed in the current era due to the advent in urbanization, increase in sophisticated vicissitude living, and espousal of western lifestyles. Alpha- fetoprotein, a serum glycoprotein produced during embryonic development tends to act as the curative mediator and has anti-estrotrophic properties to inhibit the growth of estrogen- dependent tumor’s in breast cancer and metastasis. This oncofetal protein exhibits pharmaceutical activity during en route cancer metastasis and pathways lead to tumor cell progression and proliferation. In this work, the maximal inhibitory action of the peptide derived from the active site segment, which was previously suggested in experimental works against mice xenografts (8-mer Peptide), was derived from the structural model generated by homology modelling that retains the inhibitory activity exhibited by the derived AFPep P489- P496 (EMTPVNPG). A comparable mutation study has been undertaken in the derived peptide region to maximize the inhibitory action of the above-said activities. Comparative molecular dynamics study of each mutation has been carried out to know the stability of the octapeptide 489-496 to ensure the curative perspective that is indulged in inhibiting the progression and proliferation of oncofetal proteins in breast cancer. Another modification to the derived peptide was done by addition of hydroxyproline group to the region selected that was previously suggested with the combined effect of tamoxifen and hydroxyproline associated peptide. Molecular docking studies have also been carried out for the octapeptide against Hsp70 which might help in stabilising the anti tumour associated peptide AFPep for better binding efficacy for maximal inhibitory action and treatment of breast cancer. Weniger anzeigen

Toxicological impact of TiO2 nanoparticles to the environment and human health has been extensively studied in last few decades, however, the mechanistic details are still undiscovered. This study evaluates the impact of industrially prepared TiO2 nanoparticles on the biological system using Zebrafish embryo as an in vivo model. Industrial synthesis of TiO2 nanoparticles was mimicked at lab scale using High energy ball milling (HEBM) method by milling bulk TiO2 particles for 5h, 10h, and 15h at… Mehr anzeigen

Toxicological impact of TiO2 nanoparticles to the environment and human health has been extensively studied in last few decades, however, the mechanistic details are still undiscovered. This study evaluates the impact of industrially prepared TiO2 nanoparticles on the biological system using Zebrafish embryo as an in vivo model. Industrial synthesis of TiO2 nanoparticles was mimicked at lab scale using High energy ball milling (HEBM) method by milling bulk TiO2 particles for 5h, 10h, and 15h at ambient environment. The physiochemical properties were characterized by standard methods like Field emission scanning electron microscopy (FESEM), Dynamic light scattering (DLS), X-ray diffraction (XRD) and UV-Visible spectroscopy. In vivo cytotoxicity was assessed on zebrafish embryos by evaluation of their mortality rate and hatching rate. Experimental and computational analysis of reactive oxygen species (ROS) induction, apoptosis, and neutral lipid alteration was done to study the effects on the cellular level of Zebrafish larvae. The analysis depicted the change in size and surface charge of TiO2 nanoparticles with respect to increasing in milling time. In silico investigations revealed significant role of ROS quenching and altered neutral lipid accumulation functionalised by molecular interaction of respective metabolic proteins in cytotoxicity of TiO2 nanoparticles with Zebrafish embryos. The results revealed the hidden effect of industrially synthesized TiO2 nanoparticle exposure on alteration of lipid accumulation and ROS in developing Zebrafish embryos. Moreover, the assessment provided a detail mechanistic analysis of in vivo cytotoxicity at molecular level. Weniger anzeigen

To investigate molecular aspects of the antibacterial effect of size-dependent core-shell intrinsic de- fects of nanocrystalline ZnO synthesized through high energy ball milling technique. Materials & methods: Mechanically synthesized and characterized 7, 10 and 15 h milled ZnO nanoparticles were evaluated for antibacterial activity with molecular investigation by computational molecular docking. Results: Synthe- sized ZnO nanoparticles displayed shrinkage of core and increase of shell with… Mehr anzeigen

To investigate molecular aspects of the antibacterial effect of size-dependent core-shell intrinsic de- fects of nanocrystalline ZnO synthesized through high energy ball milling technique. Materials & methods: Mechanically synthesized and characterized 7, 10 and 15 h milled ZnO nanoparticles were evaluated for antibacterial activity with molecular investigation by computational molecular docking. Results: Synthe- sized ZnO nanoparticles displayed shrinkage of core and increase of shell with reduction in size of bulk ZnO particles from 250 to 80, 40 and 20 nm and increase in zeta potential up to -19 mV in 7, 10 and 15 h nano ZnO. Antibacterial activity was found increased with decrease in size due to increased reactive oxy- gen species and membrane damage in bacteria. Conclusion: Synthesized nano ZnO exhibit size-dependent antibacterial action as consequences of interactions with cell membrane proteins via hydrogen bond in- teraction with amino acid residues followed by internalization, membrane depolarization and induction of reactive oxygen species generations. Weniger anzeigen

With the rapid development of nanotechnology, much has been anticipated with copper oxide nanoparticles (CuO NP) due to their extensive industrial and commercial application. However, it has raised concern over the environmental safety and human health effects. In this study, CuO nanoparticles were synthesized using the green method with floral extract of Calotropis gigantea and characterized by standard physiochemical techniques like DLS, Zeta potential determination, UV- Visible Spectroscopy,… Mehr anzeigen

With the rapid development of nanotechnology, much has been anticipated with copper oxide nanoparticles (CuO NP) due to their extensive industrial and commercial application. However, it has raised concern over the environmental safety and human health effects. In this study, CuO nanoparticles were synthesized using the green method with floral extract of Calotropis gigantea and characterized by standard physiochemical techniques like DLS, Zeta potential determination, UV- Visible Spectroscopy, XRD, FTIR, FESEM, and TEM. Mechanistic cytotoxicity studies were performed using experimental and computational assays including morphological analysis, hatching, and viability rate analysis along with ROS and apoptosis analysis. Physiochemical characterization of CuO NP determined the size and zeta potential of synthesized nanoparticles to be 30 ± 09 nm to 40 ± 2 nm and −38 mV ± 12 mV respectively. Cytotoxicity evaluation with Zebrafish revealed malfunctioned organ development with differential viability and hatching rate at 48 hpf and 72 hpf with LC50 of 175 ± 10 mg/l. Computational analysis depicted the influential role of CuO nanoparticles on zebrafish embryo’s he1a, sod1 and p53 functional expression through hydrophobic and hydrogen bond interaction with amino acid residues. Study demonstrated valuable information of cytotoxic impact which can be influential in further studies of their eco-toxicological effects. Weniger anzeigen

This study investigates the in vivo cytotoxicity of ZnO nanoparticles synthesized at industrial scale
with embryonic Zebrafish. Industrial synthesis of ZnO nanoparticles was mimicked at lab scale by
high energy ball milling technique by milling bulk ZnO particles for 15 h. Synthesized 7 h and 10 h ZnO
nanoparticles showed significant alteration of size, zeta potential and optical properties in comparison
to Bulk ZnO. Mortality and hatching rate in Zebrafish embryos were influenced… Mehr anzeigen

This study investigates the in vivo cytotoxicity of ZnO nanoparticles synthesized at industrial scale
with embryonic Zebrafish. Industrial synthesis of ZnO nanoparticles was mimicked at lab scale by
high energy ball milling technique by milling bulk ZnO particles for 15 h. Synthesized 7 h and 10 h ZnO
nanoparticles showed significant alteration of size, zeta potential and optical properties in comparison
to Bulk ZnO. Mortality and hatching rate in Zebrafish embryos were influenced by these alterations.
Size and charge dependent effect of ZnO nanoparticles exposure on physiology and development of
Zebrafish embryos were evident by malfunctioned organ development and abnormal heartbeat rate.
Similar dependency on quenching of ROS due to influential hydrogen bond interaction with glycine
residue of Sod1 oxidative stress protein and increased apoptosis were observed in cells. The study
revealed the mechanism of cytotoxicity in exposed embryonic Zebrafish as an effect of accumulation
and internalization inside cells instigating to generation of hypoxic condition and interference with
the normal adaptive stress regulation signaling pathways leading towards enhanced apoptosis. The
study revealed hidden size and charge dependent in vivo cytotoxicity mechanism of ZnO nanoparticles
in Zebrafish embryos insight of the environmental and clinical importance of attention on industrially
synthesized ZnO nanoparticles. Weniger anzeigen

In this study, rapid one step facile synthesis of silver nanoparticles (AgNP) was done using culture supernatant of two Gram positive (B.thuringiensis, S.aureus) and Gram negative (E.coli, S.typhimurium) bacterial strains and were termed as “BTAgNP”, “SAAgNP”, “ECAgNP” and “STAgNP” respectively. Synthesized AgNPs were well characterized with the help of different standard techniques like FESEM, DLS, UV-Vis spectroscopy and FTIR. Mechanism of AgNPs synthesis was elucidated using in silico… Mehr anzeigen

In this study, rapid one step facile synthesis of silver nanoparticles (AgNP) was done using culture supernatant of two Gram positive (B.thuringiensis, S.aureus) and Gram negative (E.coli, S.typhimurium) bacterial strains and were termed as “BTAgNP”, “SAAgNP”, “ECAgNP” and “STAgNP” respectively. Synthesized AgNPs were well characterized with the help of different standard techniques like FESEM, DLS, UV-Vis spectroscopy and FTIR. Mechanism of AgNPs synthesis was elucidated using in silico approach. In vivo cytotoxicity of synthesized AgNPs was assessed in embryonic Zebrafish model with the help of uptake, oxidative stress and apoptosis induction experimental assays and the mechanism was investigated through in silico approach at the molecular level. The result showed successful biosynthesis of 20nm to 40nm sized AgNPs stable with zeta potential of -45 mV to -35mV having standard silver nanoparticles SPR peaks due to the interaction of reduced silver particles with amino acid residues of bapA proteins of the bacterial supernatant. In vivo cytotoxicity with embryonic Zebrafish was found to be dependent on biogenicity and concentration of biosynthesized AgNPs as consequence of oxidative stress induction and apoptosis due to the influential regulation of sod1 and tp53 genes clarified by pathway analysis with reference to experimental and computational results. The study suggested that cytotoxicity of biologically synthesized silver nanoparticles from bacteria depends on strain specificity with significant difference in use of gram positive and gram negative bacterial strains. Weniger anzeigen

Progress in research and development of green synthesis of silver nanoparticles and their application have reached to new height in last decade. In this study, one step rapid facile biosynthesis of silver nanoparticles is reported with investigation of their in vitro cytotoxicity in HCT116 cell line. Biogenic Silver nanoparticles were synthesized from culture supernatant of Gram positive (B.thuringiensis, S.aureus) and Gram negative bacteria (E.coli, S.typhimurium) using UV light termed as… Mehr anzeigen

Progress in research and development of green synthesis of silver nanoparticles and their application have reached to new height in last decade. In this study, one step rapid facile biosynthesis of silver nanoparticles is reported with investigation of their in vitro cytotoxicity in HCT116 cell line. Biogenic Silver nanoparticles were synthesized from culture supernatant of Gram positive (B.thuringiensis, S.aureus) and Gram negative bacteria (E.coli, S.typhimurium) using UV light termed as “BTAgNP”, “SAAgNP”, “ECAgNP” and “STAgNP” respectively. Synthesized silver nanoparticles were characterised by standard characterisation methods like Field scanning electron microscope (FESEM), Dynamic light scattering (DLS), UV-Visible spectroscopy and Fourier transform infrared spectroscopy (FTIR). In silico investigation was performed to elucidate the mechanism of synthesis. Uniformly distributed with stable zeta potential ECAgNP, SAAgNP, STAgNP and BTAgNP were synthesized with size 22.6±5.2nm, 21.2±4.8nm, 23.3±6.8nm and 29.3±5.2nm. Significant antibacterial activity of synthesized silver nanoparticles was found against their source bacteria. In vitro assessment revealed biogenicity and concentration dependent cytotoxicity and genotoxicity in colon cell lines with occurrence of morphological deformities, Oxidative stress, Apoptosis and cell cycle arrest. The study provided impact on biogenic differences in biological effects of Silver nanoparticles. Weniger anzeigen

Peroxisome Proliferator-Activated Receptor Gamma encoded by PPARG gene is also known as type II nuclear receptor in humans plays a significant role in regulating the glucose metabolism, adipocyte differentiation and serves as a lipid sensor. This has been implicated in the pathology of various diseases like obesity, diabetes, atherosclerosis, and cancer. In search of drugs that uses PPAR gamma as a therapeutic target for its inhibition: Insilico CADD approaches has been widely used in this… Mehr anzeigen

Peroxisome Proliferator-Activated Receptor Gamma encoded by PPARG gene is also known as type II nuclear receptor in humans plays a significant role in regulating the glucose metabolism, adipocyte differentiation and serves as a lipid sensor. This has been implicated in the pathology of various diseases like obesity, diabetes, atherosclerosis, and cancer. In search of drugs that uses PPAR gamma as a therapeutic target for its inhibition: Insilico CADD approaches has been widely used in this aspect to understand the intrinsic molecular aspects and their interaction with the chemicals. In-silico based virtual screening helps in identification of optimum molecule among the large dataset to elucidate the effects on a particular target through binding interaction and can be used for further experimentations. In the present study, two PPAR gamma/antagonists GW9662 and T0070907 were selected for this study as they serves as potent therapeutics to minimize the effects of PPAR gamma in chronic diseases. A set of structural analogs of GW9662 and T0070907 were screened from ZINC public database. Ligand based screening is followed by 80% similarity search, Lipinski filter, Pharmacophore based and toxicity based screening. Structure based virtual screening follows the output and final molecular docking using iGemdock and Autodock explained the binding affinity and pharmacological interactions. The results between the GW9662, T0070907 and screened structural analogs show better binding affinity with respect to the former one with similar pharmacological interactions. Weniger anzeigen

A mysterious anguish that leads to mortality of a farmer in Kansas, US on February 25th, 2015 has implicated a rise of an another deadly virus after the impact of enigmatic sufferings from Ebola called the Bourbon Virus as reported by Vox media on February 25th, 2015, though the virus was identified in 2014.

The incidence of breast cancer is amassed in the current era due to advent in urbanization, increase in sophisticated vicissitude living, and espousal of western lifestyles.The frequency of this oncogenic disease is increasing in the developing world due to increasing life expectancy and urbanisation. Alpha-fetoprotein, a serum glycoprotein produced during embryonic development tends to act as curative mediator and has anti-estrotrophic properties to inhibit the growth of estrogen dependent… Mehr anzeigen

The incidence of breast cancer is amassed in the current era due to advent in urbanization, increase in sophisticated vicissitude living, and espousal of western lifestyles.The frequency of this oncogenic disease is increasing in the developing world due to increasing life expectancy and urbanisation. Alpha-fetoprotein, a serum glycoprotein produced during embryonic development tends to act as curative mediator and has anti-estrotrophic properties to inhibit the growth of estrogen dependent tumors in breast cancer and metastasis. This oncofetal protein exhibits pharmaceutical activity during en route cancer metastasis and pathways lead to tumor cell progression and proliferation. Weniger anzeigen

Alzheimer’s disease (AD) is a complex, irre- versible, progressive brain disorder, which diminishes memory in a slow pace and thinking skills; ranked third by experts. It is a complex disorder that involves numerous cellular and subcellular alterations. The pathogenesis of AD is still unknown, but for better understanding, we proposed an in silico analysis to find out the binding patterns associ- ated with HSP60. Several experimental conclusions have been drawn to understand the actual… Mehr anzeigen

Alzheimer’s disease (AD) is a complex, irre- versible, progressive brain disorder, which diminishes memory in a slow pace and thinking skills; ranked third by experts. It is a complex disorder that involves numerous cellular and subcellular alterations. The pathogenesis of AD is still unknown, but for better understanding, we proposed an in silico analysis to find out the binding patterns associ- ated with HSP60. Several experimental conclusions have been drawn to understand the actual mechanism behind the forming of aggregation due to misfolding. Protein misfold- ing disorder is experimentally identified by the accumulation of protein aggregates at the intracellular or extracellular region of brain that adversely affects the cell functioning by disrupting the connection between the cells and ultimately leading to cell death. To unravel the mystery behind the mechanism of AD through computational approach, the current proposal shows the designing of Aß-HSP60 p458 conjugate followed by secondary structure analysis, which is further targeted to HLA-DR-DRB allele of human. The antigenicity of Aß (1–42) peptide is the major concern in our study predicted through PVS server, which provides an insight into the immunogenic behavior of Aß peptide. The mechanism involved in the interaction of HSP60-Aß con- jugate with HLA-DR-DRB allele considering the fact that Aß (1–42) is highly immunogenic in human and interactions evoked highly robust T-cell response through MHC class II binding predictions. It was assisted by molecular dynamics simulation of predicted HSP60 structure followed by vali- dation through Ramachandran plot analysis and protein– protein interaction of Aß (1–42) with HSP60.
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Polycystic ovary syndrome (PCOS) is a hormonal imbalance in women, which causes problems during menstrual cycle and in pregnancy that sometimes results in fatality. Though the genetics of PCOS is not fully understood, early diagnosis and treatment can prevent long-term effects. In this study, we have studied the proteins involved in PCOS and the structural aspects of the proteins that are taken into consideration using computational tools. The proteins involved are modeled using Modeller 9v14… Mehr anzeigen

Polycystic ovary syndrome (PCOS) is a hormonal imbalance in women, which causes problems during menstrual cycle and in pregnancy that sometimes results in fatality. Though the genetics of PCOS is not fully understood, early diagnosis and treatment can prevent long-term effects. In this study, we have studied the proteins involved in PCOS and the structural aspects of the proteins that are taken into consideration using computational tools. The proteins involved are modeled using Modeller 9v14 and Ab-initio programs. All the 43 proteins responsible for PCOS were subjected to phylogenetic analysis to identify the relatedness of the proteins. Further, microarray data analysis of PCOS datasets was analyzed that was downloaded from GEO datasets to find the significant protein-coding genes responsible for PCOS, which is an addition to the reported protein-coding genes. Various statistical analyses were done using R programming to get an insight into the structural aspects of PCOS that can be used as drug targets to treat PCOS and other related reproductive diseases. Weniger anzeigen

Alzheimer's disease is the prevalent cause of premature senility, a progressive mental disorder due to degeneration in brain and deposition of amyloid β peptide (1–42, a misfolded protein) in the form of aggregation that prevails for a prolonged time and obstructs every aspect of life. One of the primary hallmarks of the neuropathological disease is the accretion of amyloid β peptide in the brain that leads to Alzheimer's disease, but the mechanism is still a mystery. Several investigations… Mehr anzeigen

Alzheimer's disease is the prevalent cause of premature senility, a progressive mental disorder due to degeneration in brain and deposition of amyloid β peptide (1–42, a misfolded protein) in the form of aggregation that prevails for a prolonged time and obstructs every aspect of life. One of the primary hallmarks of the neuropathological disease is the accretion of amyloid β peptide in the brain that leads to Alzheimer's disease, but the mechanism is still a mystery. Several investigations have shown that mutations at specific positions have a significant impact in stability of the peptide as predicted from aggregation profiles. Here in our study, we have analyzed the mutations by substituting residues at position A22G, E22G, E22K, E22Q, D23N, L34V and molecular dynamics have been performed to check the deviation in stability and conformation of the peptide. The results validated that the mutations at specific posi- tions lead to instability and the proline substitution at E22P and L34P stalled the aggregation of the peptide. Weniger anzeigen

The computational drug designing is the principal streamline to evaluate the affinity of small molecules toward specific targets that unveils a potential to disparage the consumption of time in industries with the combination of computational, biological and chemical knowledge. In-silico approaches in drug development play a key role to reconnoiter molecular aspects of targeting specific proteins through various tools and softwares, and analyzing the bioactivities and inhibitory effects across… Mehr anzeigen

The computational drug designing is the principal streamline to evaluate the affinity of small molecules toward specific targets that unveils a potential to disparage the consumption of time in industries with the combination of computational, biological and chemical knowledge. In-silico approaches in drug development play a key role to reconnoiter molecular aspects of targeting specific proteins through various tools and softwares, and analyzing the bioactivities and inhibitory effects across mechanisms underlying for treatment of several chronic diseases. An enigmatic suffering that killed a farmer in Kansas, US has led to the discovery of a new virus called the Bourbon Virus as reported by Vox media on February 25th, 2015. Because the virus has been recently discovered and tagged with various life
threatening symptoms, it is necessary to gain profound understanding and perform in-silico analyses to treat and possibly cure the virus. The current research deals with the Insilico analysis of drugs reported to treat tick-borne diseases as the virus is suspected to be under this category as cited in research works and case studies carried out earlier where treatment with Doxycycline proved to be ineffective to this virus. Comparative analysis of commercial drugs and phytochemicals were carried out using virtual screening and molecular docking approaches to a specific target of Bourbon virus (Matrix Protein), which was modeled using computational modeling. The selected compounds were subjected for visualization to interpret the receptor-ligand interactions and their molecular properties and bioactivities were reported for comparison. The approach of using phytochemicals as inhibitors may reduce the cost dependent factor and can be widely used as medicinal purposes to treat chronic diseases using CADD. Weniger anzeigen

Lyme disease is the most common tick-borne infectious disease found in North America and in Europe. Lyme is a Multi-Systemic Disease caused by the bacteria called Borrelia burgdorferi (Bb) which normally is a bacterial spirochete (spiral shape). It is zoonotic disease, which is also known as Lyme boreliosis. The scope of the current work is to predict and design a potent antigenic peptide of the bacteria Borrelia burgdorferi to develop a potential vaccine. The bacterial proteome is collected… Mehr anzeigen

Lyme disease is the most common tick-borne infectious disease found in North America and in Europe. Lyme is a Multi-Systemic Disease caused by the bacteria called Borrelia burgdorferi (Bb) which normally is a bacterial spirochete (spiral shape). It is zoonotic disease, which is also known as Lyme boreliosis. The scope of the current work is to predict and design a potent antigenic peptide of the bacteria Borrelia burgdorferi to develop a potential vaccine. The bacterial proteome is collected from HAMAP and processed for screening purpose based on the similarity against Human CDS using TFastaY. The proteins were subjected to fourfold screening process for the identification of most antigenic sites within them by using different servers like EMBOSS Antigen and Protein Variability Server. The selected antigenic peptides were designed using Chimera followed by the geometry optimization and energy evaluation. Since many commercial drugs have been available the molecular docking studies has been carried out to know the inhibitory efficiency of drugs to inhibit the disease causing protein. Targeting the surface antigenic peptides of Borrelia burgdorferi the In-silico studies has been carried out to identify the best antigenic peptides responsible for this. Based on the energy values the best antigenic peptides were selected, Protein-peptide docking was carried out to analyze the antigenic propensity with the protein receptor and thus can be further processed for the production of potential vaccine to eradicate the disease. Finally screened peptides after geometry optimization and energy evaluation are the best peptides for the Vaccine development. These peptides can be synthesized and attenuated for vaccination against the Lyme disease. Weniger anzeigen

Mosquitoes are the tiny insects that are responsible for causing deadly diseases like malaria, dengue etc. They act as a vector for transmitting the diseases. Mosquitoes have the ability to identify human targets with the sense of odor. They have specialized olfactory receptors that help them in detecting human host. The current study deals with evaluation of selected 7 chemical compounds, 58 analogues and 14 phytochemicals against the two selected mosquito odorant receptor proteins. All… Mehr anzeigen

Mosquitoes are the tiny insects that are responsible for causing deadly diseases like malaria, dengue etc. They act as a vector for transmitting the diseases. Mosquitoes have the ability to identify human targets with the sense of odor. They have specialized olfactory receptors that help them in detecting human host. The current study deals with evaluation of selected 7 chemical compounds, 58 analogues and 14 phytochemicals against the two selected mosquito odorant receptor proteins. All selected phytochemicals are easily available in nature and maximum of them are found to be of Indian origin. Both the phytochemicals and approved chemicals can block the odorant receptors. The mosquito odorant receptor proteins of Aedes aegypti and Anopheles gambiae were docked against the selected compounds and were evaluated on the basis of binding energies. On doing comparative analysis it was found that phytochemicals are having better binding efficacy than the approved chemicals and their analogues. Thus phytochemicals can be used as a medium of inhibitor against the mosquito odorant receptors. Weniger anzeigen

Ebola virus disease is a severe, often fatal, zoonotic infection caused by a virus of the
Filoviridae family (genus Ebolavirus). Ebola virus (EBOV) spreads by human to human
transmission through contacts with body fluids from infected patients. Initial stages of EBOV
are non-specific which makes the differential diagnosis broad. Here in this review article we
focused on to show the details of EBOV, from its first case right up to the possible targets
to cure this lethal disease… Mehr anzeigen

Ebola virus disease is a severe, often fatal, zoonotic infection caused by a virus of the
Filoviridae family (genus Ebolavirus). Ebola virus (EBOV) spreads by human to human
transmission through contacts with body fluids from infected patients. Initial stages of EBOV
are non-specific which makes the differential diagnosis broad. Here in this review article we
focused on to show the details of EBOV, from its first case right up to the possible targets
to cure this lethal disease. In this study we have shown the statistical survey, epidemiology,
disease ontology, different genes coding for different proteins in EBOV and future aspects of it. Weniger anzeigen

Pharmacophore approaches have evolved to be one of the most successful tools in drug discovery since decades. Pharmacophore modeling approach is the most common advanced approach that has been used widely in various purposeful approaches in drug designing to find medication to several chronic diseases. Till now no proper medication helps in curing herpes virus, but with phytochemicals treatment can reduce the harmfulness of this disease. Since no structural information of Herpes Simplex Viral… Mehr anzeigen

Pharmacophore approaches have evolved to be one of the most successful tools in drug discovery since decades. Pharmacophore modeling approach is the most common advanced approach that has been used widely in various purposeful approaches in drug designing to find medication to several chronic diseases. Till now no proper medication helps in curing herpes virus, but with phytochemicals treatment can reduce the harmfulness of this disease. Since no structural information of Herpes Simplex Viral protein receptor has been found in protein repositories we modeled it using I-TASSER. Virtual screening of commercial drugs and phytochemicals has been done using I-GemDock and the screened selected compounds have been docked against ICP-27 Herpes Simplex viral protein receptor.
The selected compounds with the receptor-ligand interacting residues were visualized in Discovery Studio 4.1. Hence Phytochemicals as naturally available compounds have effective treatment to Herpes disease and can act as inhibitors to Herpes viral protein receptor these compounds can be used for controlling Herpes disease. The results of comparative analysis of phytochemicals and commercial drug compounds as inhibitor against Herpes Viral Disease showed that phytochemicals is having better binding efficacy than available drugs. Thus using phytochemicals as a medium of medication may reduce the cost dependent factor and can be widely used as medicinal purposes to treat several chronic and dreadful diseases. Weniger anzeigen

Potentially involved proteins which are implicated as a specific target for any diseased condition may implicate certain unusual features in several pathological conditions. Human Matrix metalloproteinase (MMP) family of endopeptidases is one such family responsible for many beneficial as well as several pathological critical diseases. With the advent of field of bioinformatics and computational efforts can aid researchers to comprehend their system of work. Methodology: An insilico… Mehr anzeigen

Potentially involved proteins which are implicated as a specific target for any diseased condition may implicate certain unusual features in several pathological conditions. Human Matrix metalloproteinase (MMP) family of endopeptidases is one such family responsible for many beneficial as well as several pathological critical diseases. With the advent of field of bioinformatics and computational efforts can aid researchers to comprehend their system of work. Methodology: An insilico characterization of the MMP family has been carried out to analyze their primary, secondary, structural and functional perspective . The research has been focused on specific MMPs in which the further study was based on Mutational analysis confirming the pathogenicity of MMPs in cancer metastasis. The basic approach was to screen large protein families which plays dual role during normal and diseased conditions. Results: Thus it is hypothesized that cysteine rich and highly thermostable MMPs might be key players in diseased conditions. Conclusion: It can also be concluded that the disease responsive MMPs might be considered as promising targets for treatment of cancer. Weniger anzeigen

Ebola virus is a single-stranded, negative-sense RNA virus that causes severe hemorrhagic fever in humans and nonhuman primates. This virus is unreceptive to a large portion of the known antiviral drugs and there is no valid treatment as of date for the disease created by this pathogen. Looking into its ability to create a pandemic scenario across globe; there is an utmost need for new drugs and therapy to combat this life threatening infection. The current study deals with the evaluation of… Mehr anzeigen

Ebola virus is a single-stranded, negative-sense RNA virus that causes severe hemorrhagic fever in humans and nonhuman primates. This virus is unreceptive to a large portion of the known antiviral drugs and there is no valid treatment as of date for the disease created by this pathogen. Looking into its ability to create a pandemic scenario across globe; there is an utmost need for new drugs and therapy to combat this life threatening infection. The current study deals with the evaluation of the selected 56 compounds against the three receptors of Ebola virus receptor proteins. The Ebola Virus protein receptors VP40, VP35 and VP24 were docked with these selected compounds and evaluated on the basis of total energy and binding affinity scores. These studies showed that Deslanoside and Digoxin have high binding affinity and exhibit better interactions in all the Ebola Virus Protein receptors when compared with that of the existing compounds. All the screened compounds are being used on human; hence they can be taken as anti-Ebola therapy i.e. inhibitors for hemorrhagic fever in humans and nonhuman primates. Weniger anzeigen

An ever-growing effort to apply computational power to the combined chemical and biological space in order to streamline drug discovery, design, development and optimization can be achieved through computational approaches. Herpes simplex is an infection that is caused by a herpes simplex virus (HSV), and is one of the most common human infections transmissible to a body site. Infection with HSV can result in several diseases ranging from apparent infections and self-limiting cutaneous lesions… Mehr anzeigen

An ever-growing effort to apply computational power to the combined chemical and biological space in order to streamline drug discovery, design, development and optimization can be achieved through computational approaches. Herpes simplex is an infection that is caused by a herpes simplex virus (HSV), and is one of the most common human infections transmissible to a body site. Infection with HSV can result in several diseases ranging from apparent infections and self-limiting cutaneous lesions to fatal encephalitis. In the present study, the computational approach is being applied to identify the potential drug inhibitors and target receptors through computational modeling and drug designing techniques in which the ab initio modeling was performed using I-Tasser and docking was done using Autodock Vina. The docking prediction results have shown the highest binding affinity effect on the herpes viral receptor in case of 4, 5-diacetyloxy-6-(2-amino-6-oxo-3H-purin-9-yl) oxan-3-yl acetate which is an anticancer agent compared to Rimantidine and Didanosine which are used as drugs that fall under FDA-approved drug category during reproductive and latent stage of herpes simplex Virus-1. Here MSA will also have a crucial role to play in identifying the specific features, also known as “specificity determining positions” (SDPs) that modulate a protein’s function using phylogenetic study. Using these multiple in silico techniques would decrease the overall cost of research input in terms of time, money and life. Weniger anzeigen

Alpha-synuclein (α-syn) is the major component of pathologic inclusions that characterizes neurodegenerative disorders such as Parkinson’s disease (PD), dementia with Lewy body disease, and multiple system atrophy. Mutations and phosphorylation of α-syn causes familial PD. Phosphorylation of α-syn at TYR125 and SER129 plays an important role in PD and enhances its partial digestion by calpains leading to its aggregation; however, the exact mechanism is unknown. The present study uses in silico… Mehr anzeigen

Alpha-synuclein (α-syn) is the major component of pathologic inclusions that characterizes neurodegenerative disorders such as Parkinson’s disease (PD), dementia with Lewy body disease, and multiple system atrophy. Mutations and phosphorylation of α-syn causes familial PD. Phosphorylation of α-syn at TYR125 and SER129 plays an important role in PD and enhances its partial digestion by calpains leading to its aggregation; however, the exact mechanism is unknown. The present study uses in silico based approach to unravel this obscure mechanism. Phosphorylation of residues Ser-87, Tyr-125 and Ser-129 was performed for both wild-type and reported mutations, viz., A53T, A30P, and E46K. The authors modeled and validated these mutants and also analyzed the energy variation (force fields) to correlate their significance in stability of proteins. Noteworthy implications include changes in stability of proteins after being simulated using NAMD (VMD). The degradation of the protein by proteolytic enzyme calpain leads to the formation of β-sheet-like oligomer which further gives rise to Lewy bodies which is the hallmark of PD.

In silico Stability Analysis and Phosphorylation Induced Structural Simulation of Alpha-synuclein in Parkinson’s disease. Available from: https://www.researchgate.net/publication/274893288_In_silico_Stability_Analysis_and_Phosphorylation_Induced_Structural_Simulation_of_Alpha-synuclein_in_Parkinsons_disease [accessed Apr 13, 2015]. Weniger anzeigen

Cancer is the leading cause of death in economically developed countries and the second leading cause of death in developing countries. P38mitogen-activated protein kinases are a class of mitogen-activated protein kinases that are responsive to stress stimuli .The purpose of the study is to design and develop p38 mitogen active kinase subunit 14 inhibitors as a future drug target for cancer research. We have to simulate our protein receptor and dock it with the currently derived inhibitors… Mehr anzeigen

Cancer is the leading cause of death in economically developed countries and the second leading cause of death in developing countries. P38mitogen-activated protein kinases are a class of mitogen-activated protein kinases that are responsive to stress stimuli .The purpose of the study is to design and develop p38 mitogen active kinase subunit 14 inhibitors as a future drug target for cancer research. We have to simulate our protein receptor and dock it with the currently derived inhibitors present in the studies. In this study we have to construct potent ligand libraries from p38 MAP Kinase inhibitors and generating their derivatives by designing the ligands using the structure activity relationship data generated for specific p38 MAPK inhibitors. The derivatives will be developed at specific binding sites in our ligand molecule. Thus we will be able to develop a combinatorial library of p38 inhibitors.

Computational Design and Development of Novel P38 MAP Kinase Inhibitors. Available from: https://www.researchgate.net/publication/272167597_Computational_Design_and_Development_of_Novel_P38_MAP_Kinase_Inhibitors [accessed Mar 21, 2015]. Weniger anzeigen

Tuberculosis (TB) is an infectious disease caused by Mycobacterium tuberculosis, which urgently needs close monitoring system apart from treatment. Here we propose a telemedicine based software solution for monitoring for those who are directly associated with the infected patients like physicians, pathology labs and pharmacies (P3 group). This P3 group also takes Non-Governmental organizations into its fold through a telecommunication network who will be assisted in identifying, isolating… Mehr anzeigen

Tuberculosis (TB) is an infectious disease caused by Mycobacterium tuberculosis, which urgently needs close monitoring system apart from treatment. Here we propose a telemedicine based software solution for monitoring for those who are directly associated with the infected patients like physicians, pathology labs and pharmacies (P3 group). This P3 group also takes Non-Governmental organizations into its fold through a telecommunication network who will be assisted in identifying, isolating, treating and monitoring the infectious disease using IT (Information Technology) based solutions. In addition to this, this mode of treatment will bring in uniformity among physicians and to follow the National code of conduct during drug prescription with correct dosage followed by continuous monitoring among rural and urban population. To conclude, this IT based design will certainly be helpful in strengthening the public private partnership universally to treat this contagious disease.

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Corneodesmosin is a protein in humans encoded by the Corneodesmosin (CDSN) gene on chromosome 6p21.3 and is localized to human epidermis and other cells like squamous epithelia reported for psoriasis, a common ch0ronic disfiguring skin disease. As no 3D structure reported in public database, 3D structure is modeled using in-silico modeling approach. The protein exhibits most favorable regions up to 87.1% with a minimum disallowed region of 3.2% and simulated under hydrophilic environment… Mehr anzeigen

Corneodesmosin is a protein in humans encoded by the Corneodesmosin (CDSN) gene on chromosome 6p21.3 and is localized to human epidermis and other cells like squamous epithelia reported for psoriasis, a common ch0ronic disfiguring skin disease. As no 3D structure reported in public database, 3D structure is modeled using in-silico modeling approach. The protein exhibits most favorable regions up to 87.1% with a minimum disallowed region of 3.2% and simulated under hydrophilic environment. Molecular interaction study is carried out with several traditional phytochemicals. The binding interactions analysis was carried out using Genetic algorithm. Several phytochemicals/plant extracts were reported to exhibit better interactions with in the protein binding sites. Weniger anzeigen

One of the major causes of blindness is primary open-angle glaucoma, which affects millions of elderly people worldwide. Optineurin (OPTN) has recently been linked to glaucoma, a major cause. Mutations in OPTN have been reported in patients, particularly those with normal pressure glaucoma. The purpose of analysis was to determine the potential regions of Optineurin protein that have maximum probability of mutations based on their structural properties. The identification of disordered regions… Mehr anzeigen

One of the major causes of blindness is primary open-angle glaucoma, which affects millions of elderly people worldwide. Optineurin (OPTN) has recently been linked to glaucoma, a major cause. Mutations in OPTN have been reported in patients, particularly those with normal pressure glaucoma. The purpose of analysis was to determine the potential regions of Optineurin protein that have maximum probability of mutations based on their structural properties. The identification of disordered regions was performed using RONN and GLOBPLOT. From the results of the disordered prediction the regions are identified which are further processed for the identification of mutation hotspot regions. The hotspots selected were further screened for the presence of 19 alternative amino acids along with the calculation of the stability changes due to these alterations using Imutant & Polyphen. The complete mutational sites annotation and structure prediction was carried out. From the mutational sites determined, various Peptides have been designed using ARGUSLAB. Geometry Optimisation was performed to stabilize the designed peptides. Mutations in the receptor Optineurin are associated with the pathogenesis of glaucoma, but the underlying molecular and structural basis is poorly understood, to trace back the structure of this protein Multiple Template Modelling approach was employed using MODELLER 9v12.The structure was further validated using SaVES SERVER which includes the parameters like PROCHECK, ERRAT, PROVE, VERIFY3D and can be further analysed by using other parametric calculations. Weniger anzeigen

Meningitis is an acute inflammation of the protective membranes covering the brain and spinal cord, known collectively as the meninges. Meningitis can be life-threatening because of the inflammation's proximity to the brain and spinal cord; therefore, the condition is classified as a medical emergency. The scope of the current work is to predict and design a potent antigenic peptide of the bacteria Neisseria Meningitides so as to develop a potential vaccine. The bacterial proteome is collected… Mehr anzeigen

Meningitis is an acute inflammation of the protective membranes covering the brain and spinal cord, known collectively as the meninges. Meningitis can be life-threatening because of the inflammation's proximity to the brain and spinal cord; therefore, the condition is classified as a medical emergency. The scope of the current work is to predict and design a potent antigenic peptide of the bacteria Neisseria Meningitides so as to develop a potential vaccine. The bacterial proteome is collected from NCBI database followed by the screening for the foreign proteins. The proteins were further screened for the identification of most antigenic sites within them. The selected antigenic peptides were designed using Argus Lab software followed by the geometry optimization and energy evaluation. Based on the energy values the best antigenic peptides were selected and can be further processed for the production of potential vaccine to eradicate the disease. Further the Chemo-informatics approach may leads to the medication of this epidemic disease and to identify the Binding affinity of the peptides for the purpose of eradication of Meningitis using HEX and in addition to that several parametric calculations and simulation can be done for designing of attenuated vaccines. Weniger anzeigen

With the advent of biological research in the field of environmental science several microbes were found to act as the most important biodegradable molecules. Maleylacetate reductase being a member of oxidoreductase is mostly found in Pseudomonas species. This enzyme participates in 3 metabolic pathways gamma-hexachlorocyclohexane degradation, benzoate degradation which are higher alkyl compounds involved in chemical pollutions in metropolitan species. Determining the 3D structure will lead to… Mehr anzeigen

With the advent of biological research in the field of environmental science several microbes were found to act as the most important biodegradable molecules. Maleylacetate reductase being a member of oxidoreductase is mostly found in Pseudomonas species. This enzyme participates in 3 metabolic pathways gamma-hexachlorocyclohexane degradation, benzoate degradation which are higher alkyl compounds involved in chemical pollutions in metropolitan species. Determining the 3D structure will lead to the structure function analysis and also might be helpful for designing receptors for the degradation of some more chemical compounds.
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