论文部分内容阅读
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。
A pharmacophore model was established for the trans-cyanoacrylate series of active molecules using a restricted-system search method. The trans-cyanoacrylate molecules (M-2 2) in the DISCO model of nine photo-system inhibitors with different skeletal structures ) Active conformation as a template to determine the pharmacophore model is very similar. Co MFA studies were performed on the active conformational molecules obtained by the two methods and the results are consistent. Quantum chemical calculations were carried out using the PM3 method. The calculated results show that the conformational molecules of the two models have similar electronic structures, and the structure-activity relationship of the inhibitors is discussed according to the molecular electrostatic field, the stereoscopic field and the electronic structure.