Computational Screening of Repurposed Drugs Targeting SARS-CoV-2 Main Protease by Molecular Docking

This study conducted molecular docking of 11 repurposed drugs to evaluate their potential to inhibit SARS-CoV-2 by targeting its main protease (Mpro). The results indicated that danoprevir, remdesivir, and saridegib exhibited stronger binding affinities to Mpro than the control inhibitor N3, with binding energies of –7.7, –8.1, and –7.8 kcal/mol, respectively. Remdesivir formed seven main conventional hydrogen bonds, while danoprevir and cepharanthine also showed significant interactions with Mpro. These findings suggested that these drugs could potentially inhibit SARS-CoV-2 by targeting the Mpro protein.