用MNDO半经验法 ,计算了乙酰胆碱酯酶 (AChE)抑制剂他克林及其类似物的优化构型、前线轨道、电荷分布 .并以这些量子化学参数讨论了它们抑制AChE的机制 .认为他克林嵌入AChE的苏丙氨酸 (F -3 3 0 )和色氨酸 (W -84 )之间 ,而形成一个“三明治”式夹心结构 .同时他克林喹啉环上的氮和组氨酸 -4 40的羰基形成氢键 ,使AChE活性中心的构象改变而使其活性降低或失活 . The optimized configuration, frontier orbital and charge distribution of acetylcholinesterase (AChE) inhibitor tacrine and its analogues were calculated by MNDO semi-empirical method, and their mechanism of inhibiting AChE was discussed with these quantum chemical parameters. Clin was embedded between the AChE threonine (F-300) and tryptophan (W-84) to form a “sandwich” sandwich structure, while the nitrogen and group of the tacrine quinoline ring The carbonyl group of the amino acid -440 forms a hydrogen bond, resulting in a conformational change in the AChE active center that leads to a decrease or inactivation of its activity.