id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-278362-pwi48i20	Khan, Abbas	Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro)	2020-06-18		.txt	text/plain	5136	287	55	title: Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro) Furthermore, results from molecular dynamics simulation and total binding free energy revealed that Saquinavir and TCM5280805 target the catalytic dyad (His41 and Cys145) and possess stable dynamics behavior. In this study, the protein of SARS-COV-2 (3CLpro, also named 3-chymotrypsin-like protease) was subjected to drug repurposing and virtual screening for potent drug identification followed by molecular dynamics simulation and binding free energy calculation. In the current study, the repurposing of anti-HIV drugs against the SARS-COV-2 main protease was carried out using structure-based screening methods. In this study, based on the results of bioinformatics analysis, we targeted 3CLpro from SARS-COV-2 using drugs repurposing (anti-HIV drugs) virtual drugs screening (TCM) approaches to shortlist the most potent compounds for the possible treatment.	./cache/cord-278362-pwi48i20.txt	./txt/cord-278362-pwi48i20.txt