光系统 I I 抑制剂三维定量构效关系模型

3D QSAR Model of Photosystem II Inhibitors

光系统Ⅱ （ Ｐ ＳⅡ） 抑制剂通过抑制光合作用系统Ⅱ的电子传递使杂草因光合作用中断而死亡。本文选择不同骨架结构的 Ｐ ＳⅡ抑制剂， 由限定性构象搜索方法确定了重叠规则， 采用比较分子场分析方法进行了三维定量构效关系研究， 得出了具有较强预测能力的构效关系模型。

Many photosynthetic inhibit herbicides are known to act by blocking photosynthetic electron transport (PET) close to photosystem II reaction center (PS II RC'S) in the thylakoid membranes of plant chloroplasts. A series of photosystem II inhibitors with different structural skeletons has been investigated using the comparative molecular field analysis (CoMFA) approach. A 3D QSAR model with considerable predictive ability was obtained.