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通过比较具有抑制原卟啉原氧化酶活性的二苯醚类化合物与酶作用底物空间结构上的相似性 ,确定了该类化合物的活性构象和重叠规则。利用比较分子力场分析 (CoMFA)方法进行了三维定量构效关系研究 ,得到了具有较高预测能力的QSAR模型 ;发现二苯醚类化合物两个苯环的位置和相对取向对其生物活性有重要影响 ,此研究结果对进一步设计、合成具有高活性的新型抑制剂具有重要的指导意义。
The conformational and overlapping rules of these compounds were determined by comparing the spatial structure of diphenyl ether compounds with the substrates of the enzyme that inhibited the protoporphyrinogen oxidase activity. The QSAR model with high predictive power was obtained by means of comparative molecular force field analysis (CoMFA) method. The results showed that the position and relative orientation of the two benzene rings of diphenyl ether compounds The results of this study have important guiding significance for the further design and synthesis of novel inhibitors with high activity.