茉莉酸类化合物的QSPR研究

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.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.

QSPR studies on the physicochemical properties of jasmonates and related derivatives

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 demon- strated 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.