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《Chinese Journal of Pesticide Science》 2009-02
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QSAR Analysis of Jasmonates as Novel Plant Growth Regulators

LI Zu-guang1,CHEN Ke-xian1,XIE Hai-ying1,CHEN Ke-yang2,SHEN De-long1(1.College of Chemical Engineering and Materials Science,Zhejiang University of Technology,Hangzhou 310014,China;2.College of Earth Science,Daqing Petroleum Institute,Daqing 163318,Heilongjiang Province,China)  
The QSAR analysis of 18 jasmonates with biological activity for barley and tomato was investigated by genetic function approximation(GFA) and molecular field analysis(MFA) coupled with genetic partial least squares(G/PLS) method in Cerius2 software.All 2D-QSAR models generated by GFA method were cross-validated with r2CV over 0.810.The 2D-results indicated that the biological activity was principally governed by thermodynamic descriptors(atom type AlogP descriptors),electronic descriptors(Dipole-mag and HOMO),spatial descriptor(Jurs-RPSA) and structural descriptor(Hond Acceptor).3D-QSAR models generated by MFA-G/PLS method investigated the substitutional requirements for the favorable receptor-drug interaction,quantitatively indicating the important regions of molecules for their activity.The results may contribute to better understanding of the jasmonate signaling pathway and designing novel analogues of jasmonic acid as plant growth regulators with ecological effects.
【Fund】: Supported by the National Natural Science Foundation of China (NO.30500339);; The Natural Science Foundation Program of Zhejiang Province (NO.Y407308)
【CateGory Index】: TQ452
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