氨分子与驱避剂缔合对驱避活性影响的定量计算

Quantitative calculation of the repellency affection of the interaction between repellents and ammonia

目的获得40个酰胺类驱避化合物与氨分子缔合体的各类结构描述符,从包括缔合体结构描述符在内的各类结构参数中筛选显著性参数,建立结构参数与驱避活性的定量构效关系(QSAR)模型,从而分析缔合体对驱避活性的影响。方法以酰胺类驱避化合物对埃及伊蚊(Aedes aegypti)的驱避时间为活性数据;用Gaussian View构建驱避化合物及其缔合体的三维结构,然后用Gaussian 03W优化其结构,再通过Ampac 8.16和Codessa 2.7.10建立QSAR模型。结果获得1个R2为0.7929的4参数QSAR模型。结论对驱避活性产生最显著影响的4个描述符分别是f-NH3-OCNC-Number of single bonds,M-Min n-n repulsion for a C-C bondf,-NH3-OCNC-Min n-n repulsion for a H-N bond,M-Min total interaction for a C-H bond;驱避剂与氨分子的缔合对驱避活性有显著的影响。

Objective To screen significant activity-affecting parameters from structural descriptors of 40 amide repellents and their complexes interacting with ammonia,as well as descriptors of characteristic fragments of complexes.The quantitative structure-activity relationship（QSAR） model was obtained to analyze the relationship between the structural descriptors and the repellency against Aedes aegypti.Methods Three-dimensional structures of 40 amide repellents and their complexes combined with ammonia by hydrogen bond were built using Gaussian view.Then the structures were optimized using Gaussian 03W,and the QSAR model was gained using Ampac 8.16 and Codessa 2.7.10.Results A statistically QSAR model of four parameters with R2 of 0.7929 was built.Conclusion The most significant activity-affecting parameters are f-NH3-OCNC-Number of single bonds,M-Min n-n repulsion for a C-C bond,f-NH3-OCNC-Min n-n repulsion for a H-N bond,M-Min total interaction for a C-H bond respectively.The results indicate that interactions between repellents and ammonia greatly affect the repellency.