茉莉酸类化合物的QSPR研究  

QSPR studies on the physicochemical properties of jasmonates and related derivatives

作　　者：曹慧[1] 李祖光[1] 陈可先[1] 高建荣[1] 沈德隆[1] 

机构地区：[1]浙江工业大学化学工程与材料学院,浙江杭州310014

出　　处：《计算机与应用化学》2008年第8期957-963,共7页Computers and Applied Chemistry

基　　金：国家自然科学基金(30500339);浙江省自然科学基金(Y407308).

摘　　要：茉莉酸是一种新型植物激素,在植物生长及抵御外界侵害方面起着重要作用。本研究利用Cerius^2分子模拟软件,分别用遗传算法和遗传偏最小二乘法建立定量结构-性质关系,所得模型通过显著性及预测能力的检测。结果表明,预测性能较好,对合成不同结构的茉莉酸类化合物,从中筛选出活性较高的植物诱抗剂,以及开发新型的能激发植物自身免疫系统起作用的无污染、高效率的生态农药,在理论上有一定的指导意义,从可持续发展的眼光来看,提供了一种环境友好的无公害治虫新途径,符合可持续控制农业病虫害的目标。The jasmonates acted as a key factor in the plant growth and development, plant defense and adaptation to environmental stress. In this study, the quantitative structure and property relationship of a series of jasmonates were investigated by GFA and G/PLS models within Cerius^2 molecular modeling program package and then validated by F-test and predictive-ability test. The results demonstrated that the models had perfect predictive ability. This study is worthwhile in future study for design high activity plant elicitors and develop ecological pesticides of high effect.

关 键 词：茉莉酸类化合物 定量结构-性质关系 遗传算法 遗传偏最小二乘法 

分 类 号：O641[理学—物理化学]