id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-341474-06113cn0	Huynh, Tien	In Silico Exploration of the Molecular Mechanism of Clinically Oriented Drugs for Possibly Inhibiting SARS-CoV-2’s Main Protease	2020-05-14		.txt	text/plain	5393	259	56	Besides the identification of several high-potency drugs and/or molecules, we unveiled the consensus binding mechanism that a ligand prefers to bind the "anchor" site of the Mpro pocket, which might facilitate the future design and optimization of an inhibitor for the SARS-CoV-2's Mpro. To verify the docking results, as an example, we further performed the MD simulation to investigate the stability of entecavir's pose with the best affinity score inside the Mpro pocket (Figure 5a ). As shown in Figure 3c , our docking result verifies that the Boc group indeed occupies the "anchor" site, further validating the binding mechanisms discovered in this work for stabilizing the ligand inside the Mpro's pocket. We found that the docking affinity scores of several molecules (such as nelfinavir and entecavir) are very close to those of the ligands found experimentally (N3 and O6K), and their binding stabilities with the Mpro were verified in MD simulations.	./cache/cord-341474-06113cn0.txt	./txt/cord-341474-06113cn0.txt