id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-332784-xkc89uaz	Mishra, Shashank Shekhar	Computational investigation of potential inhibitors of novel coronavirus 2019 through structure-based virtual screening, molecular dynamics and density functional theory studies	2020-07-15		.txt	text/plain	4245	234	49	The novel hit molecules identified from docking study were selected based on the docking score, binding energy calculations, and their other interactions with amino acid residues. To analyze the structural stability of the COVID-19 main protease protein-ligand complexes, molecular dynamics simulations were carried out by using Desmond in the presence of the POPC bilayer membrane (Shekhar et al., 2019) . The selected five potential hit molecules in the binding site of protease protein, interacting with amino acid residues Phe140, Gly143, Thr26, Thr190, Glu166, Pro168, Met165 and Leu141 with a docking score of À7.524 and À6.711 kcal/mol. It is found that the hydrogen bonds with Glu166 and hydrophobic interactions with Pro168, Leu167, Met 49, His41are major contributing factor for stabilizing hit molecule ZINC13144609 at the binding site which is in accordance with our docking result.	./cache/cord-332784-xkc89uaz.txt	./txt/cord-332784-xkc89uaz.txt