Computational Docking Study of Calanolides as Potential Inhibitors of SARS-CoV-2 Main Protease

Abstract

Despite the nationwide effort provided to combat the COVID-19 pandemic, we have yet to approve a specific antiviral treatment against the SARS-CoV-2. We have studied the molecular interactions between two anti-HIV-1 natural drugs, +(-) calanolide A and -(-) calanolide B, and the active site of 3CLpro through a computational docking method. Our promising results show that the two compounds of this study are potential inhibitors of the SARS-CoV-2 3CLpro through strong binding to its catalytic dyad. Considering its progress in clinical trials as an anti-HIV-1 treatment, we suggest that +(-) calanolide A is a good candidate for the treatment of COVID-19.