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. For this reason, it was aimed to investigate the theoretical effect of Mesua ferrea Linn, an Asian medicinal plant, against COVID-19 disease. Material and Methods: In silico studies, molecular docking was performed using AutoDock Tools (ADT) version 1.5.6 package, and the coupling processes were performed using AutoDock 4.2 package. Results: Towards the investigation of effective inhibitor of 3CL protease, we studied the in silico interaction of the selected compounds of Mesua ferrea Linn. The studied compounds have shown significant inhibition properties. The timber extracts, Mesuabixanthone-B (∆Gbind = -15.51 kcal/mol) and Mesuferrol-B (∆Gbind = -14.32 kcal/mol) have the exciting impact on 6LU7. Conclusion:The in silico prediction of toxicities of the extracts are promising. The further lab research is necessary to identify their drug candidate capabilites against COVID-19 infections.