Potential Active Compounds from Cashew (Anacardium occidentale L.) Leaves against SARS-CoV-2 RNA-Dependent RNA Polymerase: An In Silico Study
TL;DR
Five polyphenolic compounds formed stable interactions with RdRp, as indicated by RMSD, RMSF, interaction energy, and radius of gyration analyses, and warrant further in vitro and in vivo evaluation as candidate SARS-CoV-2 RdRp inhibitors.
Abstract
Coronavirus disease 2019 (COVID-19), caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), has driven the search for effective antiviral candidates. SARS-CoV-2 RNA replication is catalyzed by RNA-dependent RNA polymerase (RdRp), making this enzyme a potential target for antiviral drug development. Cashew (Anacardium occidentale L.) leaves are traditionally consumed in Southeast Asia, and several of their polyphenolic compounds have been reported to inhibit RNA-dependent RNA polymerases of other RNA viruses. This study aimed to identify potential SARS-CoV-2 RdRp inhibitors through molecular docking and molecular dynamics simulations and to evaluate their drug-likeness and predicted bioactivity. Five polyphenolic compounds formed stable interactions with RdRp, as indicated by RMSD, RMSF, interaction energy, and radius of gyration analyses. These compounds warrant further in vitro and in vivo evaluation as candidate SARS-CoV-2 RdRp inhibitors.