id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-311415-wwwqqvca	Alamri, Mubarak A.	Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CL(pro)	2020-06-24		.txt	text/plain	6968	384	50	title: Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CL(pro) Molecular dynamics (MD) simulations were utilized to investigate the binding mode of the potential inhibitors at the active site of SARS-CoV-2 main protease. Since the active site of SARS-CoV-2 main protease contains a catalytic cysteine, it is possible to target it with covalently binding compounds. In order to investigate the binding mode of the most promising hit compounds inside the active site of SARS-CoV-2 3CL pro , molecular dynamics (MD) simulations of each complex were performed for a period of 50 ns. (C-E) Representation of the chemical reaction of the reactive thiol group of Cys145 with the reactive nucleophilic group of the hit compounds, and the corresponding covalently docked poses (green sticks) inside the substrate-binding site of SARS-CoV-2 3CL pro (white ribbon presentation, ligand-interacting amino acids are shown in sticks). In Silico discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 using pharmacophore and molecular docking based virtual screening from ZINC database	./cache/cord-311415-wwwqqvca.txt	./txt/cord-311415-wwwqqvca.txt