摘要
[目的]建立茉莉酸氨基酸共轭物量子化学参数和正辛醇/水分配系数(logP)之间的定量结构-性质关系(QSPR),筛选出最优GFA模型,通过了显著性检验,模型具有良好的预测可靠性。[方法]采用主成分分析法和聚类分析法对化合物进行分类,然后选用偏最小二乘法(PLS)、多元线性回归(MLR)与遗传算法(GFA)建立模型。[结果]所建模型都通过了显著性检验,相关系数r2为0.846,交叉验证系数r2cv为0.792,表明模型都具有良好的预测可靠性。[结论]研究结果将对研究茉莉酸氨基酸共轭物对植物体内生物化学过程和代谢途径的作用机理及设计与合成茉莉酸类化合物的无公害绿色农药提供理论指导。
[Aims] QSPR analysis of amino acid conjugates ofjasmonic acid was investigated with quantum-chemical descriptors for octyl alcohol/water partition coefficient（logP）. [Methods] Genetic function approximation（GFA）, multiple linear regression（MLR） and partial least square（PLS） based on rational classification of the compounds into training and test set using principal component analysis coupled with cluster analysis were employed to establish the QSPR models. [Results] Optimal model generated by GFA were cross-validated with r2 of 0.846, r^2cv of 0.792. [Conclusions] The results can provide a preliminary valuable guidance for continuing search for signal transduction mechanism as well as design and synthesis of amino acid conjugates ofjasmonic acid as novel environmental-friendly pesticide.
出处
《农药》
CAS
CSCD
北大核心
2013年第9期635-638,644,共5页
Agrochemicals
基金
浙江省科技厅钱江人才基金资助项目(2010R10044)
浙江省2011年度留学人员科技活动择优资助项目(2011443)
浙江省重点创新团队(2010R50018-06)
