光系统Ⅱ抑制剂—反式氰基丙烯酸酯比较分子场和电子结构研究

The Study of Comparative Molecular Field Analysis and Electronic Structure on Photosystem Ⅱ Inhibitors — Trans cyanoacrylates

对反式氰基丙烯酸酯系列活性分子采用限制性系统搜索方法确定的药效团模型 ,与 9类不同骨架结构的光系统 抑制剂 DISCO模型中的反式氰基丙烯酸酯分子(M- 2 2 )的活性构象为模板所确定的药效团模型是非常相近的。对两种方法所获得的活性构象分子进行了 Co MFA研究 ,其结果是一致的。采用 PM3方法进行了量子化学计算 ,计算结果表明两种模型的构象分子具有相近的电子结构 ,根据分子静电场、立体场和电子结构探讨了该类抑制剂的构效关系。

The pharmacophore model of the title compounds was built by constrained systematic search program. It is very similar to the model determined through the template (M 22) obtained from DISCO model involving 9 different skeleton PSII inhibitors. The CoMFA calculations to the active conformation molecule from two methods were proceeded respectively. PM3 quantum chemistry calculation was taken, the result shows that the electronic structures of two conformers obtained from different methods are almost identical. The structure activity relationship was studied on electrostatic, steric field and electronic structure. The research result provides the important information for molecular design.