新型氯喹酸酯类除草剂的定量构效关系分析

QSAR analysis and design of herbicide from quinclorac and its derivatives

为了寻找活性更高和作用更温和的除草剂,研究了氯喹酸(3,7-二氯-8-喹啉羧酸)酯类衍生物的结构与活性的关系。合成了12种相关酯类衍生物,并测定了这些酯的生物活性。用Hansch多元线性回归分析方法建立了3个相关的定量构效关系(QSAR)方程。QSAR方程表明,此类化合物的生物活性与取代基的空间效应和电子效应参数呈线性关系,而且综合两种效应的构效关系方程优于单一效应的构效关系方程。对QSAR方程分析结果表明,烯丙基(—CH_2—CH=CH_2)取代的氯喹酸酯是活性最高且作用温和的除草剂。

The relationship between the structure and the activity of quinclorac was investigated to develop more effective herbicides with less side effects. The physiological activity 12 systhesized quinclorac derivatives were analyzed. Three quantitative structure activity relation (QSAR) equations were developed for these compounds using the Hansch multi-linear regression method. The results show that the biological activity is linearly correlated with the spatial and electrical effects. After consideration of all the molecular properties, using the three QSAR equations the molecule with -CH2- CH=CH2 replacing the quinclorac ester has more herbicidial activity with less side effects.