Discovery of COVID-19 Inhibitors from Medicinal Plants via Molecular Docking and Molecular Dynamics Study

Abstract

Through in-silico screening, compounds from Carissa edulis, Geranium sanguineum, Guazuma ulmifolia, Polygonum cuspidatum, and Saxifraga melanocentra were identified as potential inhibitors of COVID-19. The results indicated that quercetin-3-O-β-d-glucopyranoside, kaempferol-3-O-β-d-glucopyranoside, isorhamnetin-3-O-β-d-glucopyranoside, and (+)-butyl-O-α-l-rhamnoside have high potential against the main protease, 3CLpro, of SARS-CoV-2