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Modeling PPARα activation of Benzoxazole-Phenoxyalkyl-Phenoxybutyric acids using diverse descriptors

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647 ISSN 0326-2383

KEY WORDS: Benzoxazole-phenoxyalkyl-phenoxybutyric acids, PPARα, QSAR.

* Author to whom correspondence should be addressed. E-mail:mei_tcm@163.com

Latin American Journal of Pharmacy

(formerly

Acta Farmacéutica Bonaerense)

Lat. Am. J. Pharm. 31

(5): 647-52 (2012)

Regular Article Received: May 14, 2012 Revised version: May 30, 2012 Accepted: June 2, 2012

Modeling PPARα

Activation of

Benzoxazole-Phenoxyalkyl-Phenoxybutyric Acids

Using Diverse Descriptors

Mei-mei CHEN, Xin-mei LAI & Xue-mei YANG*

College of Traditional Chinese Medicine,

Fujian University of Traditional Chinese Medicine,

Fuzhou 350122, Fujian, China.

SUMMARY. A quantitative structure activity relationship (QSAR) analysis was performed on two series of

benzoxazole-phenoxyalkyl-phenoxybutyric acids with potent PPARαactivation activity using diverse de-scriptors. The 31 compounds were divided into a training set and a test set based on Euclidean distance. The model was derived through multiple linear stepwise regression method and the predictive ability of the best model was validated by leave-one-out cross-validation and external validation on the test set. The best generated QSAR model explained good fits to the experimental data with approximate 80 % of the variance in the biological activity. Also, the important cross-validated squared correlation coefficient (r2=

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