| 分子模拟研究铜、锌与Aβ肽相互作用中的竞争取代效应 |
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| 引用本文： | 贾卫平,焦勇,杨频.分子模拟研究铜、锌与Aβ肽相互作用中的竞争取代效应[J].化学学报,2007,65(14):1348-1352. |
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| 作者姓名： | 贾卫平 焦勇 杨频 |
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| 作者单位： | 山西大学分子科学研究所,化学生物学与分子工程教育部重点实验室,太原,030006 |
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| 摘 要： | 以分子模拟方法研究了与Aβ肽相互作用中铜、锌两种金属离子竞争取代的可能机理. 结果表明, 锌离子不能竞争取代准螺旋配合物Cu-H13(Nπ)-Y10(OH)], 不影响其聚集抑制作用; 配合物Zn-H14(Nτ)-V12(CO)]和Zn-H13(Nτ)-E11(CO)]中的锌离子能被铜离子所取代, 配合物构象无明显变化. 另外, 铜离子还能取代简单桥联模式H13(Nτ)-Zn-H14(Nτ)]中的锌离子.
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| 关 键 词： | 锌离子(II) 铜离子(II) Aβ肽 竞争取代 分子模拟 |
| 收稿时间： | 2006-12-26 |
| 修稿时间： | 2006-12-262007-03-27 |
Molecular Modeling of the Competitive Substitution Effect between Cu2+ and Zn2+ in the Interactions with Amyloid β-Peptide |
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| JIA Wei-Ping,JIAO Yong,YANG Pin.Molecular Modeling of the Competitive Substitution Effect between Cu2+ and Zn2+ in the Interactions with Amyloid β-Peptide[J].Acta Chimica Sinica,2007,65(14):1348-1352. |
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| Authors: | JIA Wei-Ping JIAO Yong YANG Pin |
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| Institution: | Institute of Molecular Science, Key Laboratory of Chemical Biology and Molecular Engineering of Ministry of Education, Shanxi University, Taiyuan 030006 |
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| Abstract: | The possible mechanism of the competitive substitution effect between Zn2＋ and Cu2＋ in the interactions with Aβ was investigated for the first time by a molecular modeling method. The results show that Zn2＋ fails to substitute the Cu2＋ in the complex of Cu-H13(Nπ)-Y10(OH)] with a quasi-helix conformation and thus is of no effect on the inhibition of Cu2＋ on Aβ aggregation. However, in striking contrast to Zn2＋, Cu2＋effectively substitutes the Zn2＋ in the complexes of Zn-H14(Nτ)-V12(CO)] and Zn-H13(Nτ)- E11(CO)] almost without disturbing the conformation of the complexes. In addition, Cu2＋ may even substitute the Zn2＋ which crosslinks two Aβ strands by the bridge of H13(Nτ)-Zn-H14(Nτ)]. |
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| Keywords: | zinc(II) copper(II) amyloid β-peptide competitive substitution molecular modeling |
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