Journal of Biomolecular Structure and Dynamics

Titel Veröffentlichungsdatum Sprache Zitate
Computational insights into the role of structurally diverse plant secondary metabolites as inhibitors against Imidazole Glycerol Phosphate Dehydratase ofMycobacterium tuberculosis2023/08/14English
Computational exploration of natural compounds targetingStaphylococcus aureus: inhibiting AgrA promoter binding for antimicrobial intervention2023/08/14English
A therapeutic epitopes-based vaccine engineering against Salmonella enterica XDR strains for typhoid fever: a Pan-vaccinomics approach2023/08/14English
Solution structure of the N-terminal extension domain of a Schistosoma japonicum asparaginyl-tRNA synthetase2023/08/12English
Multi-spectroscopic, calorimetric and molecular dynamics evaluation on non-classical intercalation of antiviral drug Molnupiravir with DNA2023/08/25English
Identification of coastal pesticide pollutants as potent inhibitors of Bacillus pasteurii urease mediated calcium carbonate precipitation: a computational approach2023/09/10English
Investigating anti-inflammatory actions of marine algal compound against lipoxygenase concentrating on therapeutic applications through computational approach2023/08/29English
Molecularly imprinted polymer-based sensors for identification volatile compounds in pharmaceutical products: in silico rational design2023/08/29English
Combining molecular modelling and experimental approaches to gain mechanistic insights into the LuxP drug target in Streptococcus pyogens2023/08/29English
In-silico modeling of the interplay between APOE4, NLRP3, and ACE2-SPIKE complex in neurodegeneration between Alzheimer and SARS-CoV: implications for understanding pathogenesis and developing therapeutic strategies2023/08/29English
Stearyl palmitate a multi-target inhibitor against breast cancer: in-silico, in-vitro & in-vivo approach2023/09/10English
Antimicrobial, antibiofilm, docking, DFT and molecular dynamics studies on click-derived isatin-thiosemicarbazone-1,2,3-triazoles2023/09/11English
Identification of novel nuclear pore complex associated proteins in esophageal carcinoma by an integrated bioinformatics analysis2023/07/28English
Reconstruction of the unbinding pathways of new inhibitors of the SARS-CoV-2 papain-like protease using molecular dynamics simulation2023/07/28English
Phytocompound identification of aqueous Zingiber officinale rhizome (ZOME) extract reveals antiproliferative and reactive oxygen species mediated apoptotic induction within cervical cancer cells: an in vitro and in silico approach2023/08/28English
A Novel spice-antioxidant-based nano-vehicle as a putative green alternative of synthetic AChE inhibitor drugs2023/08/28English
Polarizable atomic multipole-based force field for cholesterol2023/08/11English
Insilico molecular modelling to identify PDK-1 targeting agents based on its protein–protein docking interaction2023/08/30English
Computational evaluation of quinones of Nigella sativa L. as potential inhibitor of dengue virus NS5 methyltransferase2023/08/26English
The pharmacological actions of Danzhi-xiaoyao-San on depression involve lysophosphatidic acid and microbiota-gut-brain axis: novel insights from a systems pharmacology analysis of a double-blind, randomized, placebo-controlled clinical trial2023/08/26English
Binding of Mammea A/AA (MA) to calf thymus DNA revealed by the ratiometric absorbance of MA in the UV-visible range molecular dynamic simulations and TD-DFT calculations2023/08/28English
Quantum biochemistry description of PI3Kα enzyme bound to selective inhibitors2023/08/26English
Cefmetazole sodium as an allosteric effector that regulates the oxygen supply efficiency of adult hemoglobin2023/08/09English
Identification and optimization of TDP1 inhibitors from anthraquinone and chalcone derivatives: consensus scoring virtual screening and molecular simulations2023/09/11English
Genome-wide identification and evolutionary analysis of the FGF gene family in buffalo2023/09/11English
Computational evaluation of phytochemicals targeting DNA topoisomerase I inLeishmania donovani: molecular docking and molecular dynamics simulation studies2023/09/11English
Pharmacophore derived 3D-QSAR, molecular docking, and simulation studies of quinoxaline derivatives as ALR2 inhibitors2023/09/12English
Molecular insights of anticancer potential of usnic acid towards cervical cancer target proteins: Anin silicovalidation for novel anti-cancer compound from lichens2023/09/11English
Computational prediction of 11β-hydroxysteroid dehydrogenase inhibitors from n-butanol fraction of Blighia welwetschii (Hiern) leaf for the management of type-2 diabetes2023/09/12English
Assessment of antidiabetic activity of three Phenylspirodrimanes from fungus Stachybotrys chartarum MUT 3308 by ADME, QSAR, molecular docking and molecular dynamics simulation studies against protein tyrosine phosphatase 1B (PTP1B)2023/09/12English