id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-323908-8dgngwmw	He, Zhesheng	Molecules inhibit the enzyme activity of 3-chymotrypsin-like cysteine protease of SARS-CoV-2 virus: the experimental and theory studies	2020-05-31		.txt	text/plain	881	61	59	title: Molecules inhibit the enzyme activity of 3-chymotrypsin-like cysteine protease of SARS-CoV-2 virus: the experimental and theory studies Herein, we report that the clinical approved auranofin could perfectly inhibit the activity of 3-chymotrypsin-like cysteine protease (Mpro or 3CLpro) of SARS-CoV-2. As Au(I) ion is active metabolism specie derived from gold compounds or gold clusters in vivo, further computational studies revealed Au ion could tightly bind thiol group of Cys145 residue of 3CLpro thus inhibit enzyme activity. Also, phenyl isothiocyanate and Vitamin K3 may interact with thiol group of Cys145 via Michael addition reaction, molecular dynamic (MD) theory studied are applied to confirmed these small molecules are stable in the pocket and inhibit Mpro activity. These compounds could serve as potential anti-SARS-CoV-2 lead molecules for further drug studies to combat COVID-19. The interactions between the gold atom with the binding pockets of proteins were studied by density functional theory (DFT) calculations.	./cache/cord-323908-8dgngwmw.txt	./txt/cord-323908-8dgngwmw.txt