id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-351691-3egwvb59	Elzupir, Amin O.	Caffeine and caffeine-containing pharmaceuticals as promising inhibitors for 3-chymotrypsin-like protease of SARS-CoV-2	2020-10-23		.txt	text/plain	2948	181	52	This study investigates the inhibitory effect of SARS-CoV-2 3-chymotrypsin-like protease (3CL(pro)) using caffeine and caffeine-containing pharmaceuticals (3CPs) based on molecular dynamics simulations and free energy calculations by means of molecular mechanics-Poisson–Boltzmann surface area (MMPBSA) and molecular mechanics-generalized-Born surface area (MMGBSA). Of these 3CPs, seven drugs approved by the US-Food and Drug Administration have shown a good binding affinity to the catalytic residues of 3CL(pro) of His(41) and Cys(145): caffeine, theophylline, dyphylline, pentoxifylline, linagliptin, bromotheophylline and istradefylline. This study demonstrates the inhibitory effect of 3CL pro by means of approved caffeine and caffeine-containing pharmaceuticals (3CPs) using the molecular docking approach. An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations	./cache/cord-351691-3egwvb59.txt	./txt/cord-351691-3egwvb59.txt