id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-277870-o79wph9r	Han, Yanqiang	Potential inhibitors for the novel coronavirus (SARS-CoV-2)	2020-09-18		.txt	text/plain	3814	171	45	In this study, we use the ligand-protein docking program and molecular dynamic simulation to ab initio investigate the binding mechanism and inhibitory ability of seven clinically approved drugs (Chloroquine, Hydroxychloroquine, Remdesivir, Ritonavir, Beclabuvir, Indinavir and Favipiravir) and a recently designed α-ketoamide inhibitor (13b) at the molecular level. In this study, we chose 3CL Mpro as the therapeutic target to ab initio investigate its inhibition mechanism and binding ability of these most promising drug molecules by ligand-protein docking program (Rosetta) and molecular dynamics (MD) simulations. Through molecular docking and kinetic analysis, we found that for repurposed drugs, the Chloroquine molecule has the strongest interaction with the 3CL Mpro, indicating that Chloroquine is the best potential inhibitor for SARS-CoV-2, followed by Hydroxychloroquine, Remdesivir, Ritonavir, Beclabuvir, Indinavir and Favipiravir. For docking and binding analysis, seven clinically approved inhibitors (Chloroquine, Hydroxychloroquine, Remdesivir, Ritonavir, Beclabuvir, Indinavir and Favipiravir) were selected from previous reported virtual screening works or were found to be highly effective in the control of SARS-CoV-2 infection in vitro [6, 12] .	./cache/cord-277870-o79wph9r.txt	./txt/cord-277870-o79wph9r.txt