id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-035292-pan415s7	Elmessaoudi-Idrissi, Mohcine	Structure-guided discovery approach identifies potential lead compounds targeting M(pro) of SARS-CoV-2	2020-11-11		.txt	text/plain	1758	125	53	Targeting the SARS-CoV-2 M(pro) crystal structure (PDB ID: 6LU7) a combination of in silico screening, molecular docking, and dynamic approaches, a set of 5000 compounds of the ZINC database were screened. As a result, we identified and ranked the top 20 compounds based on the scores of ligand-interaction, their drug-likeness properties, and their predicted antiviral efficacies. Taking the advantage of the main protease (M pro ) structure that became available recently [14] , we carried out a virtual in silico screening of nearly 5000 ZINC compound database to identify new inhibitors targeting the SARS-CoV-2. The docking simulations showed, by a ranking of binding energies score, that compound 2-[2-(2Fig. 1 Structure of SARS-CoV-2 main protease M pro . Based on our computational strategy, the pharmacokinetic properties and drug-likeness of the top 20 ranked scoring molecules that show the potential of M pro inhibitors of the SARS-CoV-2 are shown in supplementary table 1.	./cache/cord-035292-pan415s7.txt	./txt/cord-035292-pan415s7.txt