id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-304617-5ozf18lg	Al-Khafaji, Khattab	Using integrated computational approaches to identify safe and rapid treatment for SARS-CoV-2	2020-05-15		.txt	text/plain	4367	227	51	The aim was to assess the effectiveness of available FDA approved drugs which can construct a covalent bond with Cys145 inside binding site SARS-CoV-2 main protease by using covalent docking screening. The 50 ns molecular dynamics simulation was conducted for saquinavir, ritonavir and remdesivir to evaluate the stability of these drugs inside the binding pocket of SARS-CoV-2 main protease. The got protein-drug complex structures from covalent docking were submitted to MD simulations (saquinavir, ritonavir, and remdesivir with SARS-CoV-2 Mpro). The effect of drug-protein interactions upon dynamics of biological system is a fundamental in drug discovery thereby we used RMSD to investigate the influence of saquinavir, ritonavir, and remdesivir upon the stability of SARS-CoV-2 Mpro. One of the more noteworthy findings in this study is that MD simulation analysis that saquinavir, ritonavir, and remdesivir can form stable interaction inside the binding site of SARS-CoV-2 Mpro.	./cache/cord-304617-5ozf18lg.txt	./txt/cord-304617-5ozf18lg.txt