THREE DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP OF HETEROCYCLIC-COMPOUNDS WITH DI-TERT-BULTYLPHENYL INHIBITORS
- VernacularTitle:含双叔丁基苯基杂环化合物的三维定量构效关系研究
- Author:
Aiping BAI
;
Zongru GUO
;
Fengming CHU
- Publication Type:Journal Article
- From:
Acta Pharmaceutica Sinica
2001;36(5):347-350
- CountryChina
- Language:Chinese
-
Abstract:
AIM To quatitatively disclose the relationship between activity and structure of a new class of COX-II inhibitors containing dialkylphenyl-linked heterocyclic moieties. METHODS AND RESULTS Seventeen COX-II inhibitors from literature as a training set were investigated with the aim of developing a 3D-QSAR model using comparative molecular field analysis (CoMFA). To reveal the pharmacophoric pattern, several modes of superimposition were explored. The significant model shows a higher ability to explain and predict the activity of COX-II inhibitors, with the cross-validation RCV2=0.718, non cross-validation R2=0.992, F=260.624, and SEE (standard error of estimate)=0.072. Three compounds were selected as a predicting set, the low deviations of calculated values from the measured ones suggesting a powerful predictive ability of the model. CONCLUSION The 3D-QSAR explains the dependence of COX-2 inhibition upon the structures of the compounds. Some structure information for design of new COX-II inhibitors with higher activity has been given.
