3D-QSAR Analysis of Naphthyltriazole(Lesinurad) Analogs as Potent Inhibitors of Urate Transporter 1 |
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Authors: | ZHOU Hai-Yan LI Yuan-Yuan LI Jing |
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Institution: | School of Biology and Biological Engineering,South China University of Technology, Guangzhou 510006, China;School of Biology and Biological Engineering,South China University of Technology, Guangzhou 510006, China;School of Biology and Biological Engineering,South China University of Technology, Guangzhou 510006, China |
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Abstract: | To obtain useful information for identifying inhibitors of urate transporter 1(URAT1), three-dimensional quantitative structure-activity relationship(3 D-QSAR) analysis was conducted for a series of lesinurad analogs via Topomer comparative molecular field analysis(CoMFA). A 3 D-QSAR model was established using a training set of 51 compounds and externally validated with a test set of 17 compounds. The Topomer CoMFA model obtained(q~2 = 0.976, r2 = 0.990) was robust and satisfactory. Subsequently, seven compounds with significant URAT1 inhibitory activity were designed according to the contour maps produced by the Topomer CoMFA model. |
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