| 他克林及其类似物抑制乙酰胆硷酯酶机理的理论研究 |
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| 引用本文： | 李吉海,高建军,宋林青.他克林及其类似物抑制乙酰胆硷酯酶机理的理论研究[J].山东大学学报(理学版),2000,35(2). |
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| 作者姓名： | 李吉海 高建军 宋林青 |
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| 作者单位： | 山东大学化学院药物研究所,山东,济南,250100 |
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| 摘 要： | 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 .
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| 关 键 词： | 他克林 乙酰胆碱酯酶 MNDO半经验法 前线轨道 |
| 修稿时间： | 1999-03-01 |
THEORETICAL STUDIES ON THE MECHANISM OF INHIBITING AChE BY TACRINE AND ITS ANALOGUES |
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| LI Ji-hai,GAO Jian-jun,SONG Lin-qing.THEORETICAL STUDIES ON THE MECHANISM OF INHIBITING AChE BY TACRINE AND ITS ANALOGUES[J].Journal of Shandong University,2000,35(2). |
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| Authors: | LI Ji-hai GAO Jian-jun SONG Lin-qing |
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| Abstract: | The geometries,frontier orbits and charges distribu ti on of Tacrine and its analogies were calculated by semi empirical scheme MNDO.T he mechanism of inhibiting AChE was emphatically discussed with this quantum dat e.It was considered that the Tacrine or its analogies are embedded between F 30 0 and W 84 of AChE.The Tacrine is thus sandwiched between F 300 and W 84 to o btain the best interaction,meanwhile the hydrogen bond is formed between atom N in quinoline ring of Tacrine and carboxide of histidine 400.As result the conf ormation of active site is changed to made the activity of AChE decrease or lose wholly. |
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| Keywords: | Tacrine acetylcholinesterase MNDO frontier orbit |
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