Citation: Hai-Yan ZHOU, Yuan-Yuan LI, Jing LI. 3D-QSAR Analysis of Naphthyltriazole (Lesinurad) Analogs as Potent Inhibitors of Urate Transporter 1[J]. Chinese Journal of Structural Chemistry, ;2020, 39(3): 421-436. doi: 10.14102/j.cnki.0254-5861.2011-2469 shu

3D-QSAR Analysis of Naphthyltriazole (Lesinurad) Analogs as Potent Inhibitors of Urate Transporter 1

School of Biology and Biological Engineering, South China University of Technology, Guangzhou 510006, China

Corresponding author: Jing LI, lij@scut.edu.cn
Received Date: 24 May 2019
Accepted Date: 16 September 2019

Fund Project: the Science and Technology Project of Guangdong Province 2015A020211005the Guangzhou Science Technology and Innovation Commission 201704020036the Fundamental Research Funds for The Central Universities 2019MS090

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To obtain useful information for identifying inhibitors of urate transporter 1 (URAT1), three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis was conducted for a series of lesinurad analogs via Topomer comparative molecular field analysis (CoMFA). A 3D-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 (q² = 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.
- 3D-QSAR,
- Topomer CoMFA,
- URAT1 inhibitors
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