酰胺类驱避化合物与引诱物1-辛烯-3-醇缔合作用的研究  

Study on the association between amide repellents and 1-octen-3-ol

作　　者：余冬冬[1] 王宗德[1] 韩招久[2] 许锡招 宋杰 姜志宽[2] 

机构地区：[1]江西农业大学林学院,国家林业局、江西省樟树工程技术研究中心,江西南昌330045 [2]南京军区疾病预防控制中心,江苏南京210002 [3]Department of Chemistry and Biochemistry,University of Michigan-Flint,Flint 455002,USA

出　　处：《中华卫生杀虫药械》2016年第1期14-18,共5页Chinese Journal of Hygienic Insecticides and Equipments

基　　金：江西省主要学科学术和技术带头人培养计划基金项目(编号:20133BCB22004);南京市科技计划基金项目(编号:201301052)

摘　　要：目的计算了43个酰胺类驱避化合物与蚊虫引诱物1-辛烯-3-醇的双分子缔合作用,研究了该缔合作用对驱避活性的影响,从而为驱避机理研究提供参考。方法使用Gaussian软件对43个驱避化合物单体及其双分子缔合体的三维分子结构进行构建和优化,通过Ampac 8.16转化获得缔合能量,利用Codessa2.7.10计算获得各类结构描述符、建立结构描述符与驱避活性之间的定量构效关系模型。结果驱避化合物与1-辛烯-3-醇的缔合距离、角度以及缔合能量分别是2.1-2.7 A°,102-175°和10-22 k J/mol;最佳四参数模型中R2为0.895 6,其中3个参数{ESP-WPSA-2 Weighted PPSA（PPSA2＊TMSA/1 000）[QuantumChemical PC]、Maximum bond order of a H atom和Moment of inertia C}来自驱避化合物单体,分别表示驱避化合物分子的总偏正电荷表面积、氢原子的最大键级以及碳原子的转动惯量,另外1个参数[1X GAMMA polarizability（DIP）]来自双分子缔合体,表示缔合体分子的极化度。结论本研究中的43个酰胺类驱避化合物与引诱物1-辛烯-3-醇之间存在缔合作用,而且该缔合作用对驱避活性影响显著。Objective To choose a group of 43 amide repellents to study the association between these repellents and1- octen- 3- ol,and to discuss the effect of the associated structures on repellency,so as to provide reference for repellent mechanism research. Methods Geometry optimizations of the repellents and associated structures were done by using Gaussian,the association energies were obtained by Ampac 8. 16 and the QSAR model was established by Codessa. Results The association distances and angles between amid repellents and 1- octen- 3- ol were respectively 2. 1- 2. 7 A°and 102- 175°. The association energies were 10- 22 k J / mol. The R2 value of the best four- parameter QSAR model was 0. 895 6. These four statistic important parameters could be divided into two groups.The first three were related to repellents only,namely ESP- WPSA- 2 Weighted PPSA（ PPSA2 ＊ TMSA /1 000）[Quantum- Chemical PC],Max bond order of a H atom and Moment of inertia C,respectively represented repellents＇ total partial positive charge from the compound molecular surface area,the largest bond order of the hydrogen atoms,and the rotational inertia of the carbon atoms. The other one was related to the associated structure,1X GAMMA polarizability（ DIP）,represented the polarizability of the associated structure. Conclusion The result shows that the association exists between these 43 repellents and 1- octen- 3- ol,and the association plays a significant influence on the repellent activities.

关 键 词：酰胺类驱避化合物 1-辛烯-3-醇 缔合作用 驱避活性 定量构效关系 

分 类 号：S482.3[农业科学—农药学]