Extracts of Mesua Ferrea Linn, the natural Inhibitors of COVID-19 main protease: a computational quest

Abstract

The coronavirus, known as severe acute respiratory syndrome (SARS-CoV-2), is accountable for the global epidemic disease COVID-19. The effective treatment of this disease is still unknown and there is an emergent need to use all resources to find the effective medication. The use of off-label natural medicinal compounds may be effective remedy for this scourge. Towards the investigation of effective inhibitor of 3CL protease, we studied the in silico interaction of the selected compounds of Mesua Ferrae Linn, an Asian medicinal plant. The studied compounds have shown excellent inhibition properties. The timber extracts, Mesuabixanthone-B (∆Gbind = -15.51 kcal/mol) and Mesuferrol-B (∆Gbind = -14.32 kcal/mol) are among the exciting hits on 6LU7. The in silico prediction of toxicities of the extracts are also promising. The further lab research is necessary to testify these drug candidates against COVID-19 infections.