有关农药分子整体结构的新型定量构效关系

A NOVEL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP CORRESPONDING TO THE WHOLE STRUCTURES OF PESTICIDE MOLECULES

众所周知,Hansch-Fujita物化参数法已被广泛地应用于农药分子的定量构效关系研究,并已取得了很好的成效。然而,这一方法也有其局限性。它依赖于实验数据或经验参量,且只能用于研究给定类型的特定的系列化合物分子。特别是,所采用的各种基团的电子效应参数只能用于研究苯环上的取代基效应。而对于农药分子的整体结构改变对其活性的影响则较为困难。近年来,曾有人通过用量子化学的分子轨道计算方法对系列农药分子进行计算而探讨其某些量子化学计算数据与农药活性之间的定量构效关系。然而,由于量子化学计算方法本身的复杂性,目前还只有局部性的研究工作,仍然未能考虑到农药分子的整体结构改变对其活动的影响。

A novel quantitaive structure-activity relationship corresponding to the whole structures of pesticide molecules is presented, in this short report, as an extension of Hansch and Fujita' physicochemical parameter method. In the novel relationship, the theoretical data obtained from quantum chemical calculations are adopted instead of all the experimental parameters. The basic idea of the novel relationship is described in the present report, and its concrete applications will be reportrd in subsequent papers.