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Vol. 19 No. 2 (2007): Vol 19 Issue 2

Quantitative Structure-Activity Relationship Studies of Bifendate Derivatives

QING-LI WEI
College of Chemistry and Molecular EngineeringQingdao University of Science & Technology, Qingdao-266042, P.R. China
JUN GAO
College of Chemistry and Molecular EngineeringQingdao University of Science & Technology, Qingdao-266042, P.R. China
SHU-SHENG ZHANG
College of Chemistry and Molecular EngineeringQingdao University of Science & Technology, Qingdao-266042, P.R. China
NIAN LIU
College of Chemistry and Molecular EngineeringQingdao University of Science & Technology, Qingdao-266042, P.R. China

Corresponding Author(s) : SHU-SHENG ZHANG

shushzhang@126.com

Asian Journal of Chemistry, Vol. 19 No. 2 (2007): Vol 19 Issue 2

Abstract

The quantitative structure-activity relationship (QSAR) of bifendate derivatives was investigated by molecular dynamics and quantum chemical ab initio method, and EHOMO, ELUMO, Φ and the population of atom charges were calculated. The quantitative relationship between activity of the compounds and EHOMO, logP and Φ was analyzed by using the stepwise multiple regression based on Hansch-Fujita approach. A correlative equation was well established. The multiple correlation coefficient r is 0.6664 and the test-value of F is 3.46085.

Keywords

Bifendate derivatives QSAR Ab initio HF/ 3-21G* Hansh-fujita
(1)
WEI, Q.-L.; GAO, J.; ZHANG, S.-S.; LIU, N. Quantitative Structure-Activity Relationship Studies of Bifendate Derivatives. ajc 2010, 19, 1301-1306.
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