基于电性距离矢量预测新烟碱类杀虫剂的生物活性研究

基于电性距离矢量理论，计算20种重氮乙烷新烟碱类杀虫剂分子的拓扑指数（mk），经最佳变量子集回归方法建立四元和三元数学模型，并采用逐一法交互检验（R2-cv）、F、A。F-IC、tα/2对所建模型进行检验。结果表明，所建2个QSAR模型具有良好的泛化能力及预测能力，p％_D和pK_A模型的判定系数（R-2）分别为0.955和0．988，R2-cv依次为0．929和0．980；根据pK-D的QSAR模型建议重氮乙烷新烟碱类分子可能的杀虫机理；在影响重氮乙烷新烟碱类化合物作用于果蝇nAChRs的亲和力中-N-、-0基团起到主要及正向作用，而在影响哺乳动物α4β2亚型受体的亲和力中-C-、〉C一更重要且为负向作用。

Predictions of Agonistic Activity of Neonicotinoid Insecticides Using Molecular Electronegativity Distance Vector

The molecular electronegativity distance vector （mk） was used to describe the chemical structures of 20 neonicotinoid insecticides. The optimal variable subset regression method was adopted to establish the four and three element model. The estimation stability and generali- zation ability of the model were strictly analyzed by the leave-one-out （LO0） cross-validation （CV） , R2cv, F, A-IC, FIT ,tα/2 techniques. The R2 values pKD and pKA were 0. 955 and 0. 988, R2~vvalues were 0.929 and 0.980, respectively, for the calculated results and those predicted by LOO-CV. The possible mechanisms for the inhibition of neonicotinoid insecticides have been proposed according to two QSAR models. On the basis of the model analysis, - N - , - 0 plays a primary and positive role in pKA, however, - C - , 〉 .C - （mainly hydrophobie in- teraction） plays the secondary and negative one in pKD.