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2o5d

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Template:STRUCTURE 2o5d

Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study


Overview

A novel series of thiazolone-acylsulfonamides were designed as HCV NS5B polymerase allosteric inhibitors. The structure based drug designs (SBDD) were guided by docking results that revealed the potential to explore an additional pocket in the allosteric site. In particular, the designed molecules contain moieties of previously described thiazolone and a newly designed acylsulfonamide linker that is in turn connected with a substituted aromatic ring. The selected compounds were synthesized and demonstrated low muM activity. The X-ray complex structure was determined at a 2.2A resolution and converged with the SBDD principle.

About this Structure

Full crystallographic information is available from OCA.

Reference

Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: convergence of structure-based drug design and X-ray crystallographic study., Yan S, Appleby T, Larson G, Wu JZ, Hamatake RK, Hong Z, Yao N, Bioorg Med Chem Lett. 2007 Apr 1;17(7):1991-5. Epub 2007 Jan 19. PMID:17276060 Page seeded by OCA on Sun May 4 10:20:54 2008

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