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Discovery of a non-peptidic inhibitor of West Nile virus NS3 protease by high-throughput docking

Ekonomiuk, Dariusz; Su, Xun-Cheng; Ozawa, Kiyoshi; Bodenreider, Christophe; Lim, Siew P; Yin, Zheng; Keller, Thomas H; Beer, David; Patel, Viral; Caflisch, Amedeo; Huang, Danzhi; Otting, Gottfried


BACKGROUND: The non-structural 3 protease (NS3pro) is an essential flaviviral enzyme and therefore one of the most promising targets for drug development against West Nile virus (WNV) and dengue infections. METHODOLOGY: In this work, a small-molecule inhibitor of the WNV NS3pro has been identified by automatic fragment-based docking of about 12000 compounds and testing by nuclear magnetic resonance (NMR) spectroscopy of only 22 molecules. Specific binding of the inhibitor into the active...[Show more]

CollectionsANU Research Publications
Date published: 2009-01-13
Type: Journal article
Source: PLoS Neglected Tropical Diseases
DOI: 10.1371/journal.pntd.0000356


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