id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-304660-w7rs2dvt	Bharadwaj, Shiv	SARS-CoV-2 M(pro) inhibitors: identification of anti-SARS-CoV-2 M(pro) compounds from FDA approved drugs	2020-11-05		.txt	text/plain	4854	242	46	The top 10 screened potential compounds against SARS-CoV-2 M(pro) were then studied by re-docking, binding affinity, intermolecular interaction, and complex stability via 100 ns all atoms molecular dynamics (MD) simulation followed by post-simulation analysis, including end point binding free energy, essential dynamics, and residual correlation analysis against native crystal structure ligand N3 inhibitor. Hence, comparative molecular docking analysis of screened FDA approved drugs against N3 inhibitor suggested the potential of selected drugs to inhibit SARS-CoV-2 M pro by formation of hydrogen and non-covalent interaction with its catalytic dyad and substrate binding residues. Based on the combinatorial computational analysis, including structure-based virtual screening, molecular docking, binding free energy calculations, MD simulation and post-MD simulation analysis for the screened FDA drugs with viral protease, suggested the drugs, R428, Teniposide, VS-5584, and Setileuton with comparatively higher stability and affinity with SARS-CoV-2 M pro against N3 inhibitor via strong intermolecular interactions formation as well disturbing the conformation of viral protease active pocket.	./cache/cord-304660-w7rs2dvt.txt	./txt/cord-304660-w7rs2dvt.txt