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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (14): 1348-1352. 上一篇    下一篇

研究论文

分子模拟研究铜、锌与Aβ肽相互作用中的竞争取代效应

贾卫平, 焦勇, 杨频*   

  1. (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)
  • 投稿日期:2006-12-26 修回日期:2007-02-03 发布日期:2007-07-28
  • 通讯作者: 杨频

Molecular Modeling of the Competitive Substitution Effect between Cu2＋ and Zn2＋ in the Interactions with Amyloid β-Peptide

JIA Wei-Ping; JIAO Yong; YANG Pin*   

  1. (Institute of Molecular Science, Key Laboratory of Chemical Biology and Molecular Engineering of Ministry of Education, Shanxi University, Taiyuan 030006)
  • Received:2006-12-26 Revised:2007-02-03 Published:2007-07-28
  • Contact: YANG Pin

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953

被引次数

5

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.

关键词: 锌离子(II), 铜离子(II), Aβ肽, 竞争取代, 分子模拟

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)].

Key words: zinc(II), copper(II), amyloid β-peptide, competitive substitution, molecular modeling