Journal of Biomolecular Structure and Dynamics

Title Publication Date Language Citations
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