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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 calculate the bimolecular association between 43 amido repellent compounds and 1-octen-3-ol, a mosquito attractant, and to study the effect of this association on repellent activity, thus providing a reference for the study of repellent mechanism . Methods Three-dimensional molecular structures of 43 repellent monomers and their bimolecular complexes were constructed and optimized by using Gaussian software. Associative energy was obtained by transformation of Ampac 8.16, and various structural descriptors were obtained by using Codessa 2.7.10 to construct structure Quantitative structure - activity relationship model between descriptors and repellent activities. As a result, the association distance, the angle and the associated energy of the repellent compound with 1-octen-3-ol were 2.1-2.7 A °, 102-175 ° and 10-22 k J / mol respectively. In the best four-parameter model R 2 is 0.895 6 with 3 parameters {ESP-WPSA-2 Weighted PPSA (PPSA2 * TMSA / 1000) [Quantum Chemical PC], Maximum bond order of a H atom and Moment of inertia C} Respectively denote the total positive charge surface area of the repellent compound molecule, the maximum bond order of the hydrogen atoms, and the moment of inertia of the carbon atoms. The other parameter [1X GAMMA polarizability (DIP)] is derived from a bimolecular association, Degree of. Conclusions In this study, 43 amide repellent compounds and inducer 1-octen-3-ol have an associative effect, and the association has a significant impact on the repellent activity.