id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-287604-w0ktwl8q	Patel, Chirag N.	Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation	2020-09-29		.txt	text/plain	4840	259	46	We selected HE as a target in this study to identify potential inhibitors using a combination of various computational approaches such as molecular docking, ADMET analysis, dynamics simulations and binding free energy calculations. Virtual screening of NPACT compounds identified 3,4,5-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one, Silymarin, Withanolide D, Spirosolane and Oridonin as potential HE inhibitors with better binding energy. In this study, we employed virtual screening approach to screen NPACT (Naturally occurring Plant-based Anti-cancer Compound activity-Target database) compounds against HE target [32, 35] and the best-scoring molecules were validated using molecular dynamics simulations analysis to better understand the interactions and conformational changes to inhibit HE target [36, 37] . Different molecular modeling techniques were employed in this study viz, molecular docking, Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) prediction, molecular dynamics simulations, and binding free energy calculations to obtain new leads from NPACT compounds [38] .	./cache/cord-287604-w0ktwl8q.txt	./txt/cord-287604-w0ktwl8q.txt