id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-328705-024y5k72	Rahman, Md. Mahbubur	Virtual screening, molecular dynamics and structure–activity relationship studies to identify potent approved drugs for Covid-19 treatment	2020-07-21		.txt	text/plain	4487	246	51	In this study, computational screening is performed by molecular docking of 1615 Food and Drug Administration (FDA) approved drugs against the main protease (Mpro) of SARS-CoV-2. Several promising approved drugs, including Simeprevir, Ergotamine, Bromocriptine and Tadalafil, stand out as the best candidates based on their binding energy, fitting score and noncovalent interactions at the binding sites of the receptor. The MD simulations for the main protease were conducted (6LU7) in apo-form (protein without ligand) and in holo-form (protein-drug complex) to assess any probable conformational changes to and interactions with their structures over the 100 nanoseconds (ns). The selected four drug-main protease complexes may have dissimilarities with the apo-Mpro during MD simulation regarding the energy profile. Identification of potential binders of the SARS-Cov-2 spike protein via molecular docking, dynamics simulation and binding free energy calculation	./cache/cord-328705-024y5k72.txt	./txt/cord-328705-024y5k72.txt