In-Silico Identification of Potent Inhibitors of COVID-19 Main Protease (Mpro) from Natural Products

Abstract

COVID-19 is rapidly spreading and there are currently no specific clinical treatments available. The absence of an immediate available vaccine against SARS-CoV-2 made it hard for health professionals to tackle the problem. Thus, the need of ready to use prescription drugs or herbal remedies is urgent. SARS-CoV-2 main protease (Mpro) protein structure is made available to facilitate finding solutions to the present problem. In this brief research, we compare the efficacy of some natural compounds against COVID-19 Mpro to that of Hydroxy-Chloroquine in silico. Molecular docking investigations were carried out using AutoDock. Virtual screening was performed using AutoDock Vina and the best ligand / protein mode was identified based on the binding energy. Amino Acids residues of ligands interactions were identified using free version of Discovery Studio Visualizer and PyMOL. According to present research results, Gallic acid, Quercetin, Hispidulin, Cirsimaritin, Sulfasalazine, Artemisin and Curcumin exhibited better potential inhibition than Hydroxy-Chloroquine against COVID-19 main protease active site. Our provided docking data of these compounds may help pave a way for further advanced research to the synthesis of novel drug candidate for COVID-19.