id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-280819-z6ucnwk0	Achilonu, Ikechukwu	Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 α-ketoamide derivative and Pentagastrin: an in-silico drug discovery approach	2020-09-02		.txt	text/plain	5411	301	52	title: Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 α-ketoamide derivative and Pentagastrin: an in-silico drug discovery approach The SARS-CoV-2 main protease (M(pro)) is an attractive target towards discovery of drugs to treat COVID-19 because of its key role in virus replication. Using 6Y2G and the prior knowledge that protease inhibitors could eradicate COVID-19, we designed a computational study aimed at identifying FDA-approved drugs that could interact with M(pro). We used HTVS, induced-fit ligand docking and molecular dynamics simulation studies to identify additional classes of plausible FDA-approved drugs as possible drug candidate to treat COVID-19. In conclusion, we have used a computational approach which includes HTVS, IFD, MM/GBSA free binding energy calculations and MD simulation to study potential drug candidates for COVID-19. Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 α-ketoamide derivative and Pentagastrin: an in-silico drug discovery approach Ikechukwu Achilonu 1 *	./cache/cord-280819-z6ucnwk0.txt	./txt/cord-280819-z6ucnwk0.txt