Homology Modelling and Molecular Docking Studies of Spike Protein in SARS-CoV-2

• DOI: 10.13005/bbra/3321
• Publication Date: 2024-12-31T07:11:24Z
• Authors: Rahul Dev Ambedkar; Amar P. Garg; Payal Mago
• Keywords: spike protein; Docking (animal); Homology; Sequence homology

ABSTRACT: The COVID-19 pandemic, caused by SARS-CoV-2, has posed substantial global health challenges, highlighting the urgent need for effective antiviral treatments. This study utilizes homology and molecular docking to identify potential natural compound inhibitors targeting SARS-CoV-2 spike protein. protein sequence was sourced from Swiss-Prot database modeled using MODELLER 10.3, employing templates Protein Data Bank (PDB). constructed model underwent validation via Ramachandran plot analysis MolProbity scores, confirming its reliability subsequent analyses. Virtual screening of performed AutoDock Vina. Compounds exhibiting highest binding affinities were subjected MD simulations evaluate their stability. Tetrandrine (L1) Tubocurarine (L2) emerged as top candidates, with demonstrating lowest energy best fit. ADMET properties these compounds assessed SwissADME, affirming drug-like potential. Molecular dynamics further substantiated stability Tetrandrine-spike complex, revealing significant interactions. identifies a promising inhibitor warranting exploration drug development.