肟类重活化剂的作用模型研究

STUDIES ON ACTIVE MODE OF OXIME REACTIVATORS

本文应用药物-受体相互作用的构象调解最小原理讨论重活化理论中的几何互补关系,通过对肟类重活化剂构效关系的量子药物化学理论分析,讨论了重活化剂的分子轨道作用模型。在修定和补充wilson假说基础上,建议一个新的重活化作用模型。对理想重活化剂应具有的结构特征进行理论预测,设计出新型重活化剂的基本结构形式。

Molecular complementary of AChE reactivators was discussed in the principle of the least conformational regulation existing between the drug-receptors. The structure-activity relationship and molecular orbital mode of oxime reactivators were studied by means of quantum medicinal chemistry. The ideal reactivator should have several structural characteristics. Protons might be transfered by the imidazole group in vicinity of AChE active center, which could promote the hydrolysis of esters. A new active mode of AChE reactivators was proposed,based on Wilson's mode revised and supplemented. On the basis of the new mode, the general strutcture of new reactivators were designed(see Fig. 7).