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使用比较分子场分析法(CoMFA),对18种抑制原卟啉原氧化酶(PPO)的芳基三唑啉酮类化合物进行了三维定量构效关系(QSAR)研究,得到了具有较强预测能力的QSAR模型.该模型显示空间场和静电场效应在抑制PPO活性方面均起重要作用,模型对进一步设计、合成具有更高活性的新型除草剂具有指导意义
A comparative study of three molecular quantitative structure-activity relationships (QSARs) of 18 aryl-triazolinones that inhibit protoporphyrinogen oxidase (PPO) was performed using comparative molecular field analysis (CoMFA) Ability QSAR model. The model shows that space field and electrostatic field effect play an important role in the inhibition of PPO activity. The model is instructive for further design and synthesis of new herbicides with higher activity