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Journal of Biomolecular Structure & Dynamics|December 13, 2024
Integrated application of target-based and ligand-based drug-designing approaches for the identification of novel caspase-6 inhibitorsChayanika Chatterjee, Powsali Ghosh, Ravi Singh, et al.Journal of Biomolecular Structure & Dynamics|December 13, 2024
Deubiquitinating enzymes in breast cancer: in silico analysis of gene expression and metastatic correlationGaurav Sahoo, Shruti Bandyopadhyay, Ekta Tripathi, et al.Journal of Biomolecular Structure & Dynamics|December 9, 2024
Exploring potential GPR55 agonists using virtual screening, molecular docking and dynamics simulation studiesVasavi Garisetti, Roslin Elsa Varughese, Arthikasree Anandamurthy, et al.Journal of Biomolecular Structure & Dynamics|November 29, 2024
Investigating the interaction pattern of FDA approved compounds with Mycobacterium tuberculosis GidB to understand their potential as antibioticsTasmin Nazim, Vipul Kumar, Faraz Ahmed, et al.Journal of Biomolecular Structure & Dynamics|November 28, 2024
Repurposing of DrugBank molecules as dual non-hydroxamate HDAC8 and HDAC2 inhibitors by pharmacophore modeling, molecular docking, and molecular dynamics studiesKakali Sarkar, Sudhan Debnath, Rajat Ghosh, et al.Journal of Biomolecular Structure & Dynamics|September 11, 2024
Kaempferol as a novel inhibitor of SARS-CoV-2 RNA-dependent RNA polymeraseAlessandro Medoro, Francesca Benedetti, Mariano Intrieri, et al.Journal of Biomolecular Structure & Dynamics|November 26, 2024
Structure based interaction and molecular dynamics studies of cysteine protease Cathepsin B against curcumin and resveratrolM Nandhini, C Pitchumani Violet Mary, S Gopinath, et al.Journal of Biomolecular Structure & Dynamics|November 26, 2024
Flavone-C-glycosides from Cassia auriculata L. as possible inhibitors of phosphodiesterase-5 (PDE5): in vitro, molecular docking and molecular dynamics studiesAnand Ganapathy A, Vijayakumari Mahadevan Hari Priya, Krishnaprasad Baby, et al.Journal of Biomolecular Structure & Dynamics|November 26, 2024
Pharmacophore modeling, 3D-QSAR, and MD simulation-based overture for the discovery of new potential HDAC1 inhibitorsGoverdhan Lanka, Suvankar Banerjee, Sanjeev Regula, et al.Journal of Biomolecular Structure & Dynamics|November 14, 2024
New targets and biomarkers for doxorubicin-induced cardiotoxicity in humans: implications drawn from toxicogenomic data and molecular modellingFuat Karakuş, Abdulilah Ece, Burak KuzuPageof 935