Computational Screening of Potential Phenolic Phytochemicals Against Targets of SARS-CoV-2 Main Protease (Mpro), S-Protein and RdRp by Molecular Docking

Abstract

AbstractCoronavirus rapidly evolved into a pandemic and presents a possible threat to human lives worldwide. As no approved drug is currently available, an urgent need has been developed for COVID-19. For the molecular docking study, 20 polyphenolic phytochemical molecules have been used. All these phytochemicals were selected based on their antiviral potential. The crystallized form of novel therapeutic drug targets SARS-CoV-2 main protease (Mpro), Spike protein (S-protein) and RNA-dependent RNA polymerase (RdRp). This study was conducted to evaluate the efficacy of medicinal plant-based bioactive compounds against SARS CoV-2Mpro, S-protein and RdRp by molecular docking study. Molecular docking study was performed using 1-click docking of mcule software. The target proteins were selected from protein data bank RCS-PDB. Out of 20 selected phytochemicals, Quercetin showed good binding efficacy with a docking score of −9.80 kcal/mol with MPro. Myricetin showed good binding affinity with S-protein with a docking score of −9.5 kcal/mol, whereas, Apigenin showed good binding affinity with a docking score of −9.6 kcal/mol with RdRp. Therefore, Quercetin, Apigenin and Myricetin may be considered to be potential inhibitors of Covid-19 but need to be explored for further drug development process.KeywordsCoronavirusSARS-CoV-2DockingMyricetinApigeninQuercetinPolyphenols