松节油基驱避剂的QSAR研究

项目名称： 松节油基驱避剂的QSAR研究

项目编号： No.30860223

项目类型： 地区科学基金项目

立项/批准年度： 2009

项目学科： 化学工业

项目作者： 王宗德

作者单位： 江西农业大学

项目金额： 26万元

中文摘要： 驱避剂是卫生媒介害虫防治的重要防护用品。我们在上一个基金项目中，按计划完成了萜类驱避剂的合成、活性、应用基础和定性构效关系研究。要进一步推动新品种开发和驱避机理研究，非常有必要开展定量构效关系(QSAR)的研究。国内外迄今未见萜类驱避剂QSAR的研究报道，申请者在国外合作研究时,就此开展了良好的前期研究，并形成了有效的新思路。由于研究目的不同，此前课题的合成及活性数据不能完全满足QSAR研究需要。本项目拟按QSAR研究要求，以松节油为原料，合成不同基本结构的系列驱避化合物，测定其驱避活性；用一系列计算化学软件得到全面的结构与理化性质参数，并按新思路设计和计算体现驱避剂特点的特征参数；经启发式变量筛选后建立初步QSAR模型，再经活性预测检验和优化，得到各系列的最佳QSAR模型；提出寻找高活性驱避剂的策略和探讨驱避机理。本项目有利于驱避剂新品种开发、驱避机理研究和我国松节油的高效利用。

中文关键词： 松节油；驱避剂；合成；QSAR

英文摘要： Repellent is an important commodity used to protect human from the attack of hygienic medium pest. The synthesis, repellent activity, basic utilization and qualitative structure-activity relationship of a series of terpenoid repellents has been studied in our previous project, National Natural Science Foundation of China (No.30360085). In order to push the development of novel repellents and the study of repellent mechanism, it is urgent to study the QSAR (quantitative structure-activity relationship) of terpenoid repellents. Currently, a good primary QSAR research of terpenoid repellent and a new kind of method to design descriptors have been earned in our research group. In this project, several series of terpenoid repellents with different basic structures will be synthesized from turpentine oil, and the repellency will be determined. Then their many kinds of structural, physical and chemical descriptors will be calculated by several calculation programs. Some of the descriptors will be designed and calculated by our new method. Then the optimal QSAR models of different series of terpenoid repellents will be obtained after descriptors screening using heuristic method, prediction and validation test of repellent activity, and model optimization. At the same time, the strategy of exploring novel good terpenoid repellents and study of the mechanism will be advised. This study is helpful for the development of new repellents, study of repellent mechanism and the efficient utilization of turpentine oils.

英文关键词： Turpentine oil; repellent; synthesis;QSAR