农药学学报2009，Vol.11Issue(2)：166-175,10.
新型茉莉酸类植物生长调节剂的QSAR研究
QSAR Analysis of Jasmonates as Novel Plant Growth Regulators
摘要
Abstract
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.关键词
茉莉酸类化合物/植物生长调节剂/大麦/番茄/生物活性/定量构效关系Key words
jasmonates/plant growth regulators/barley/tomato/biological activity/QSAR分类
化学化工引用本文复制引用
李祖光,陈可先,谢海英,陈可洋,沈德隆..新型茉莉酸类植物生长调节剂的QSAR研究[J].农药学学报,2009,11(2):166-175,10.基金项目
Supported by the National Natural Science Foundation of China (NO.30500339) （NO.30500339）
The Natural Science Foundation Program of Zhejiang Province (NO.Y407308). （NO.Y407308）
