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为了能更深入地认识含氟新化合物作为农药的生物活性和其结构间的关系,建立有意义的药物-受体作用模型,寻找同类化合物的药效团,对合成的含氟化合物在经典QSAR方法研究的基础上,又进一步运用DISCO,CoMFA和Leapfrog方法研究了它们的三维构效关系.首先根据化学结构,将分子进行了分类,然后再分别进行CoMFA计算,根据第I类分子的CoMFA结果,我们进行了含氯化合物的全新设计.根据各类中较好的构效关系模型,我们进行了分子的改造,预测了它们的活性.
In order to further understand the biological activity of fluorine-containing new compounds as pesticides and the relationship between their structures, a meaningful drug-receptor model was established to find the pharmacophore of similar compounds. The synthetic fluorine-containing compounds were synthesized in classical QSAR Based on the method of DISCO, CoMFA and Leapfrog, we first classify the molecules according to the chemical structure, and then calculate the CoMFA separately. According to the CoMFA results of the first class of molecules , We conducted a completely new design for the chlorine-containing compounds, and according to the better model of the structure-activity relationship for each class, we made molecular modifications that predicted their activity.