id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-291248-0kuc9jv9	Al-Sehemi, Abdullah G.	Potential of NO donor furoxan as SARS-CoV-2 main protease (M(pro)) inhibitors: in silico analysis	2020-07-08		.txt	text/plain	4973	293	49	Herein, we evaluated the phenyl furoxan, a well-known exogenous NO donor to identify the possible potent inhibitors through in silico studies such as molecular docking as per target analysis for candidates bound to substrate binding pocket of SARS-COV-2 M(pro). In the present study to validate the molecular docking, MD simulation and MM-PBSA results, crystal structure of M(pro) bound to experimentally known inhibitor X77 was used as control and the obtained results are presented herein. Docking analysis of the studied furoxan derivatives were found to have similar binding ability to SARS-CoV-2 M pro as compared to reported inhibitors. Residue wise decomposition results confirms that the interacting residues from binding pocket of SARS-CoV-2 M pro as obtained from docking analysis (Table 1 ) also shows significantly higher energetic contribution in binding with potent furoxan derivatives 22, 26 in comparison to control ( Figure 10A -C).	./cache/cord-291248-0kuc9jv9.txt	./txt/cord-291248-0kuc9jv9.txt