id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-286870-92eckkhk	Gul, Seref	In silico identification of widely used and well-tolerated drugs as potential SARS-CoV-2 3C-like protease and viral RNA-dependent RNA polymerase inhibitors for direct use in clinical trials	2020-08-05		.txt	text/plain	6577	387	50	title: In silico identification of widely used and well-tolerated drugs as potential SARS-CoV-2 3C-like protease and viral RNA-dependent RNA polymerase inhibitors for direct use in clinical trials The FDA-approved drug library was used to screen for the identification of molecules with high affinity to the active site of 3CL pro and nsp8 binding site of RdRp ( Figure 1 ). We also determined critical residues responsible for the high binding affinity of drugs to the protease, which may help to develop novel inhibitor molecules through rational drug design and quantitative structure-activity relationship (QSAR) studies. Conservation of these interactions during MD simulations and their contribution to BFE suggests that ergotamine can stably interact with the nsp8 binding site of RdRp. These results indicate that ergotamine and dihydroergotamine are possible candidates for further in vitro testing and clinical evaluation as an anti-SARS-CoV-2 agents.	./cache/cord-286870-92eckkhk.txt	./txt/cord-286870-92eckkhk.txt