id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-301349-m4nr3pqx	Mirza, Muhammad Usman	Discovery of HIV entry inhibitors via a hybrid CXCR4 and CCR5 receptor pharmacophore‐based virtual screening approach	2020-09-02		.txt	text/plain	7369	370	46	The aim of this study was to discover selective CCR5, CXCR4 and dual CCR5/CXCR4 antagonists based on both receptor-and ligand-based virtual screening methods together with molecular dynamics (MD) simulations and binding free energy calculations. The most promising compounds resulting from VS were evaluated for antiviral activity by a luciferase assay in TZM-bl cells infected with wild type HIV-1 strains NL4.3 (CXCR4-tropic strain, X4) and BaL (CCR5-tropic strain, R5). After a careful post-MD inspection, 43 compounds were selected based on the following criteria; (1) overall backbone stability of the protein/ligand complex, (2) electrostatic (ΔE ele ) and van der Waals (ΔE vdw ) interaction energy, (3) H-bonds occupancy, and (4) binding pocket residual contribution towards ligands. Compound 27, the most promising compound after receptor-based screening (IC 50 = 10.64 µM), showed a significant H-bond interaction profile with the residues lining the binding pocket of CCR5, as reported also for maraviroc [39, 80] .	./cache/cord-301349-m4nr3pqx.txt	./txt/cord-301349-m4nr3pqx.txt