id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-190207-en96o8zo	Jim'enez-Avalos, Gabriel M.	High-Throughput Virtual Screening of 4487 flavonoids: New insights on the structural inhibition of SARS-CoV-2 Main Protease	2020-08-30		.txt	text/plain	6206	346	53	title: High-Throughput Virtual Screening of 4487 flavonoids: New insights on the structural inhibition of SARS-CoV-2 Main Protease Here, a PAIN-filtered flavonoid database was screened against four sites of the protease: a free (normal) conformation of the Substrate Binding Site (NSBS), an induced-fit state of the SBS (ISBS), a Dimerization Site (DS) and a Cryptic Site (CS). In the case of SBS, the top 30 ligands with the lowest binding energies from NSBS and ISBS were contrasted and the ones present in both lists were selected as the final candidates. Each putative binding site had its respective solvent-accessible surface area (SASA) found in PyMol v.2.4 (44) , using as input the hydrogen-curated structure of M PRO obtained before. A previous study on SARS-CoV-1 3CL PRO reported two glycosylated flavonoids as inhibitors, whose sugar moieties interacted with the active sites's S1 and S2 subsites through hydrogen bonds (31) .	./cache/cord-190207-en96o8zo.txt	./txt/cord-190207-en96o8zo.txt