id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-312160-2820aftb	Ibrahim, Mahmoud A.A.	In silico Drug Discovery of Major Metabolites from Spices as SARS-CoV-2 Main Protease Inhibitors	2020-10-08		.txt	text/plain	2443	162	51	Stabilities and binding affinities of the two identified natural spices were calculated over 40 ns molecular dynamics simulations and compared to an antiviral protease inhibitor (lopinavir). The binding energies of the investigated spices compounds with SARS-CoV-2 M pro were estimated using molecular mechanical-generalized Born surface area (MM-GBSA) approach with modified GB model (igb=2) implemented in AMBER16 software [27] . The physicochemical parameters of the most promising natural spices as SARS-CoV-2 M pro inhibitors were predicted using the online Molinspiration cheminformatics software %ABS was estimated as follows [28] : The online web-based tools of SwissTargetPredicition (http://www.swisstargetprediction.ch) were applied to predict the biological targets for the most promising natural spices as SARS-CoV-2 M pro inhibitors. Since the main protease of SARS-CoV-2 (M pro ) plays a critical role in the viral replication process, structure-based computational modeling of ligand-receptor interactions and molecular dynamics has been used to screen metabolites from common spices as potential M pro inhibitors.	./cache/cord-312160-2820aftb.txt	./txt/cord-312160-2820aftb.txt