Sep 2026
Computational discovery of novel human rhinovirus 3 C protease inhibitors: molecular docking, dynamic simulations, free energy landscape, MMPBSA and ADMET analysis.
Docking analysis identified two lead compounds that favorably occupied the catalytic pocket and formed stabilizing interactions with key residues, including His40, Glu71, and Cys147, in comparison with the reference inhibitor rupintrivir as promising non-covalent HRV 3Cpro inhibitor candidates for further experimental...
Hafs Essaadi, Abdelfateh Chourir, Jouhaina Kourou et al.
· Molecular diversity · 0 citations