id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-334884-ig6n9cet	Jiménez-Alberto, Alicia	Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors	2020-06-25		.txt	text/plain	4071	257	52	The main protease of SARS-CoV-2 (Mpro) is an excellent therapeutic target because it is critical for viral replication; however, Mpro has a highly flexible active site that must be considered when performing computer-assisted drug discovery. In this work, potential inhibitors of the main protease (Mpro) of SARS-Cov-2 were identified through a docking-assisted virtual screening procedure. Taking this into consideration, we performed in silico evaluation of a set of approved drugs as potential inhibitors of Mpro from SARS-CoV-2; our findings show that several molecules warrant further analysis as treatment options against COVID-19. The SARS-CoV-2 Mpro structure and two of its main conformers, extracted from the molecular dynamics simulation trajectory file, were processed with AutoDockTools (Morris et al., 2009 ). Next, solvent-explicit molecular dynamics simulations were performed on Mpro; the resulting trajectory showed that the protein has a highly flexible active site as the amino acids surrounding the binding site had high RMSF (Root-Mean-Square Fluctuation) values.	./cache/cord-334884-ig6n9cet.txt	./txt/cord-334884-ig6n9cet.txt