id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-308370-9av7qw10	Islam, Rajib	A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2	2020-05-12		.txt	text/plain	5675	333	49	To validate the docking interactions, 100 ns molecular dynamics (MD) simulations on the five top-ranked inhibitors including hypericin, cyanidin 3-glucoside, baicalin, glabridin, and α-ketoamide-11r are performed. Principal component analysis (PCA) on the MD simulation discloses that baicalin, cyanidin 3-glucoside, and α-ketoamide-11r have structural similarity with the apo-form of the main protease. The aim of this study is to explore and identify the binding affinities and interactions of these antiviral phytochemicals against the main protease of SARS-CoV-2 using computational and statistical tools. In this study, a-ketoamide-11r is considered as a control ligand because it is recently reported as a good inhibitor against main protease , which shows binding affinity of -7.8 kcal/mol. Among the studied 40 phytochemicals, hypericin, cyanidin 3-glucoside, baicalin, glabridin, and a-ketoamide-11r show the highest binding affinity and strong interactions with both or at least one of the catalytic residues (Cys145 and His41) of the main protease.	./cache/cord-308370-9av7qw10.txt	./txt/cord-308370-9av7qw10.txt