id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-286429-voem879q	Shao, Yi‐Ming	Structure‐Based Design and Synthesis of Highly Potent SARS‐CoV 3CL Protease Inhibitors	2007-08-23		.txt	text/plain	2043	100	49	Optimization of TL-3 as an inhibitor against the 3CL protease by replacement of the peripheral Val-Ala residues or the two central phenyl groups was based on the rationale that the binding mode of TL-3 in the protein-ligand complex mainly involves at least a dipeptide scaffold. We thus synthesized two compounds to test the binding mode hypothesis: one with two Trp groups adjacent to the central diol (4, Scheme 1) and the other with two additional Val-Ala residues as in 9. The consensus complex structure was compared with the differential density map, which shows the superimposition of the differential electron density map and the modeled binding mode of compound 4. The ligand-protein complex shown in Figure 1 B was different from the top-ranked Trp-Trp binding mode predicted from the preliminary modeling task (for differences see Figure S2 ). The subsequent refinement of the complex structure significantly improved the accuracy of the binding model, and provided a working model for further optimization of the lead compounds.	./cache/cord-286429-voem879q.txt	./txt/cord-286429-voem879q.txt