id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-311566-x8n1bbwn	Aouidate, Adnane	Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation	2020-06-18		.txt	text/plain	6355	281	54	As we are running of time and the virus is spreading quickly, we have screened the CAS COVID-19 Antiviral Compound Dataset, which includes $50000 chemical compounds against 3CLpro and RNA-dependent RNA polymerase (RdRp) using computational methods and ligand and structure based screening and in this study, we report the identification of different compounds with CAS IDs (2001083-69-6, 2001083-68-5, 63248-75-9, 264621-13-8, 1025098-90-1, 1253912-09-2) as potent inhibitors of 3CLpro and (833463-10-8, 833463-11-9, 833465-33-1, 2001083-69-6, 833463-19-7, 833464-45-2) as potent inhibitors RNA-dependent RNA-polymerase (RdRp), most compounds are 4-(morpholin-4-yl)-1,3,5-triazin-2-amine derivatives, the analysis of SARS-CoV-2 main protease and RNAdependent RNA polymerase binding sites reveals are combinations of hydrophobic, hydrophilic and charged residues holding with hydrogen bonds in excess, therefore, the 1,3,5triazine that is aligned centrally in both proteins binding pockets could be a good choice to occupy the central part of the molecules to be substituted by different hydrophobic, hydrophilic and charged fragments.	./cache/cord-311566-x8n1bbwn.txt	./txt/cord-311566-x8n1bbwn.txt