萜类驱避剂的超分子作用及其驱避效应研究

Zika virus disease and dengue fever, which are all transmitted by mosquito, outbreak in the recent years shows that the situation of mosquito prevention and control is grim. Repellent plays an important role in mosquito prevention and control. However, the repelling mechanism is still unclear, so the development of novel repellent is limited. The applicant’s previous research showed that supramolecular interaction can occur between terpenoid repellent and several different attractive ordor molecules. It also suggested that the supramolecular interaction can affect the repellent activity significantly. This discovery is of great significance，and the preliminary exploration result has been published in the journal “Acta Entomologica Sinica" with special recommendations..In this project, the follow research will be carried out based on our former study. The simulative supramolecular complexes formed by classic attractive odor components molecules and terpenoid repellent will be optimized using density functional method and relevant methods. Supramolecular interactions between the subjects and the objects will be analyzed with a series of factors, such as structural parameter and thermodynamic parameter. Electroantennogram experiment and olfactory behavioral assays will be carried out for acquiring the repelling effect of the supramolecular interactions using Aedes albopictus and Culex pipien as test insects. The coupling research of the supramolecular interactions and repellent effect will be conducted using Heuristic variable selection and relevant methods. The best quantitative coupling model will be achieved after optimization and models test, so as to obtain the preliminary understanding of the relationship between the supramolecular interaction and repellency. Finally, repelling process will be discussed through comprehensive analysis. This project will promote the research on repelling mechanism, development of novel repellent and innovative utilization of natural terpenoid resources.

近年来蚊虫所传播寨卡病毒病、登革热等疾病的爆发，表明蚊虫防治形势严峻。驱避剂在蚊虫防治中具重要作用，但作用机理仍不明确，新品种研发也受制约。申请者在前期研究中发现，萜类驱避剂可与多个引诱气味分子发生较强超分子作用，并对驱避活性影响显著。这一发现极有意义，初步探索结果已被《昆虫学报》作为重点推介论文发表。.本项目拟在此基础上，采用密度泛函等方法，优化萜类蚊虫驱避剂与多个典型引诱气味分子的超分子作用复合物，并从结构参数和热力学参数等方面，分析主客体间超分子作用；以白纹伊蚊和淡色库蚊为试虫，利用触角电位和嗅觉行为反应实验，获得超分子作用对驱避活性的影响效应；使用启发式变量筛选等方法，进行超分子复合物结构和影响效应的耦合，经优化和检验，获得最佳定量耦合模型，初步揭示超分子作用与驱避活性之间的关系，探讨驱避作用机制。本研究将有利于蚊虫驱避机理研究、驱避剂新品种研发和天然萜类资源创新利用。

近年来蚊虫防治形势严峻，驱避剂具重要作用，但作用机理仍不明确。课题组在前期研究中发现，萜类驱避剂可与多个引诱气味分子发生较强超分子作用，并对驱避活性影响显著。本项目在此基础上首先补充了萜类驱避化合物的合成及其驱避活性数据；利用计算化学手段对萜类蚊虫驱避剂与多个典型引诱气味分子的超分子作用进行了理论计算；利用触角电位和嗅觉行为反应实验，研究了超分子作用对驱避活性的影响效应；进行了超分子复合物结构和影响效应的耦合，获得了最佳定量耦合模型，初步揭示了超分子作用与驱避活性之间的关系。主要研究结果如下。.1. 萜类驱避化合物与L-乳酸和氨分子间超分子缔合作用主要是中等强度的氢键缔合作用，且为趋于有序放热的过程。缔合距离、缔合角度以及缔合能的计算结果均表明氨分子的加入能促进驱避化合物与L-乳酸超分子缔合作用的发生。.2. 发现多个类型萜类化合物具较好驱避活性，驱避化合物的双分子缔合以及三分子缔合增强驱避活性作用具有一定普遍性，三分子缔合具有在双分子缔合的基础上继续增强驱避活性的作用，且也有一定普遍性。.3. 萜类驱避化合物单体、单体与L-乳酸双分子缔合后、单体与L-乳酸和氨三分子缔合后的触角电位反应相对值有依次递增的趋势。.4. 萜类驱避化合物分子的表面电荷分布情况、成键情况、极性大小以及分子大小对其驱避活性具有较大影响；双分子缔合作用的效应主要与分子表面电荷分布和分子大小密切相关；超分子缔合作用中，氢键供体与氢键受体的供受能力与缔合体发挥的效应密切相关，同时也与缔合作用前驱避化合物分子表面电荷分布，以及缔合作用后缔合区域的电荷分布情况相关。.本研究结果将有利于蚊虫驱避机理研究、驱避剂新品种研发和天然萜类资源创新利用。

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