人脑和人血清胆碱酯酶三维结构的计算机模拟研究

本文以同源的电鳐胆碱酯酶（Ｔ．ＡＣｈＥ）的三维结构为模板，模拟预测了人脑和血清胆碱酯酶（Ｈ。ＡＣｈＥ和Ｈ．ＢｕＣｈＥ）的三维结构和活力中心的组成。指Ｔ．ＡＣｈＥ，Ｈ．ＡＣｈＥ和Ｈ．ＢｕＣｈＥ宁间结构差异，并讨论了ＡＣｈ和Ｈ。ＡＣｈＥ的对接（ｄｏｃｋｉｎｇ）。Ｈ。ＡＣｈＥ和Ｈ．ＢｕＣｈＥ三维结构的确定将为进一步深入研究它的中毒机理和合理药物设计提供靶子。

Homology Modeling of the Human Brain and Serum Cholinesterases

The models of the human brain AChE and human serum BuChE have been constructed on the basis of the putative three-dimensional structural similarity with Torpedo california AChE.The structural difference of H. AChE,H.BuChE and T.AChE was indicated. Docking of ACh into H. AChE was performed by optimizing attractive interactions and minimizing repulsive interactions.The model building of the three-dimensional structures of H.AChE and H.BuChE may prove to be of assistance in developing their inhibitors well as in understanding the poison mechanism of cholinesterase.