3D-QSAR of Thiazide 11β-Hydroxyl Steroid Dehydrogenase Inhibitors / 中国药师
China Pharmacist
;
(12): 397-401, 2017.
Article
in Chinese
| WPRIM
| ID: wpr-514848
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 (CoMFAq2 =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.
Full text:
Available
Index:
WPRIM (Western Pacific)
Language:
Chinese
Journal:
China Pharmacist
Year:
2017
Type:
Article
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