id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-340114-ycgc6yyc	Rajagopal, Kalirajan	Identification of some novel oxazine substituted 9-anilinoacridines as SARS-CoV-2 inhibitors for COVID-19 by molecular docking, free energy calculation and molecular dynamics studies	2020-07-28		.txt	text/plain	3640	225	52	title: Identification of some novel oxazine substituted 9-anilinoacridines as SARS-CoV-2 inhibitors for COVID-19 by molecular docking, free energy calculation and molecular dynamics studies In this article, some oxazine substituted 9-anilinoacridines (A1–A48) was designed by docking, MM-GBSA and molecular dynamics (MD) simulation studies for their COVID-19 inhibitory activity. The docking of ligands A1–A48 against SARS-CoV-2 (PDB ID: 5R82) are performed by using Glide module, in silico ADMET screening by QikProp module, binding energy using Prime MM-GB/SA module, MD simulation by Desmond module and atomic charges were derived by Jaguar module of Schrodinger suit 2019-4. Using different modules (Glide, QikProp, Prime and Desmond) of Schr€ odinger suite LLC, various computational methods such as molecular docking, ADMET screening, binding free energy calculations and molecular dynamics (MD) simulations were performed to find the interactions responsible for COVID-19 inhibition.	./cache/cord-340114-ycgc6yyc.txt	./txt/cord-340114-ycgc6yyc.txt