3D-QSAR of Thiazide 11β-Hydroxyl Steroid Dehydrogenase Inhibitors
- VernacularTitle:噻嗪类11β-羟类固醇脱氢酶抑制药三维定量构效关系研究
- Author:
Jialong LIANG
;
Jiyuan LIU
;
Xueying LIU
- Keywords:
Type II diabetes mellitus;
Thiazide 11β-hydroxy steroid dehydrogenase inhibitors;
Three-dimensional quantitative structure-activity relationship;
Comparative force field analysis;
Molecular docking
- From:
China Pharmacist
2017;20(3):397-401
- CountryChina
- Language:Chinese
-
Abstract:
Objective:To establish a three-dimensional quantitative structure-activity relationship (3D-QSAR) model for thiazide 11β-hydroxy steroid dehydrogenase ( HSD) inhibitors in order to perform structure modification and find thiazide 11β-HSD inhibitors with more activity. Methods: The 3D-QSAR model of thiazine derivatives was constructed by the method of comparative molecular force field analysis, and the model was validated by using a molecular docking method. Results:An accurate 3D-QSAR model of 11β-HSD inhibitors was obtained (CoMFA:q2 =0. 346, r2 =0. 850, where q2 was the cross-validation coefficient and r2 was the non-cross validation coefficient) . Conclusion:The results provide important theoretical basis for the rational design of novel thiazide 11β-HSD inhibitors.
