Structure-based design of a novel thiazolone scaffold as HCV NS5B polymerase allosteric inhibitors |
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Authors: | Yan Shunqi Appleby Todd Larson Gary Wu Jim Z Hamatake Robert Hong Zhi Yao Nanhua |
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Affiliation: | Valeant Pharmaceuticals Research and Development, 3300 Hyland Ave. Costa Mesa, CA 92626, USA. syan@valeant.com |
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Abstract: | A structure-based approach was performed to design a novel thiazolone scaffold as HCV NS5B inhibitors. A focused library was designed and docked by GOLD. One of the top-scored molecules was synthesized and shown to have similar potency to the initial hit. The X-ray complex structure was determined and validated our design rationale. |
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