Ligand-based virtual screening to discover potential inhibitors of SARS-CoV-2 main protease
Gurmeet Kaur, Bhupesh Goyal · Physical Chemistry Chemical Physics · 2025
Integrated computational methodology employing ligand-based virtual screening using boceprevir, SwissADME, molecular docking, MM-PBSA, and MD simulations identified promising lead compounds as potent inhibitors of SARS-CoV-2 M pro activity.