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Computational discovery of novel human rhinovirus 3 C protease inhibitors: molecular docking, dynamic simulations, free energy landscape, MMPBSA and ADMET analysis.

Hafs Essaadi Abdelfateh Chourir Jouhaina Kourou F. Makhloufi Ouissal Hachlaf Aya Abidou S. Boutayeb Rachid Eljaoudi L. Belyamani A. Ibrahimi M. Hakmi N. El Hafidi
Sep 2026 · Molecular diversity · 0 citations · 16 references
Medicine

TL;DR

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 validation.

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