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	Molecular modeling of the inhibitory mechanism of copper(II) on aggregation of amyloid beta-peptide
	Jiao, Y. ; Han, D. X. ; Yang, P. ; Han DX(韩大雄)
	2005
关键词	copper (II) amyloid beta-peptide inhibitory mechanism Alzheimer's disease molecular modeling
英文摘要	Aggregation of amyloid beta-peptide (A beta) into insoluble fibrils is a key pathological event in Alzheimer's disease (AD). Under certain conditions, Cu(II) exhibits strong inhibitory effect on the Zn(II)-induced aggregation, which occurs significantly even at nearly physiological concentrations of zinc ion in vitro. Cu(II) is considered as a potential factor in the normal brain preventing A beta from aggregating. The possible mechanism of the inhibitory effect of Cu(II) is investigated for the first time by molecular modeling method. In the mono-ring mode, the Y10 residue promotes typical quasi-helix conformations of A beta. Specially, [Cu-H13(N pi)-Y10(OH)] complex forms a local 3.0(10) helix conformation. In the multi-ring mode, the side chains of Q15 and E11 residues collaborate harmoniously with other chelating ligands producing markedly low energies and quasi-helix conformations. [Cu-3N-Q15(O)-E11(O1)] and [Cu-H13(N pi)-Y10(OH)] complex with quasi-helix conformations may prefer soluble forms in solution. In addition, hydrogen-bond interactions may be the main driving force for A beta aggregation. All the results will provide helpful clues for an improved understanding of the role of Cu(II) in the pathogenesis of AD and contribute to the development of an "anti-amyloid" therapeutic strategy.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/71522]
专题	医学院－已发表论文
推荐引用方式 GB/T 7714	Jiao, Y.,Han, D. X.,Yang, P.,et al. Molecular modeling of the inhibitory mechanism of copper(II) on aggregation of amyloid beta-peptide[J],2005.
APA	Jiao, Y.,Han, D. X.,Yang, P.,&韩大雄.(2005).Molecular modeling of the inhibitory mechanism of copper(II) on aggregation of amyloid beta-peptide..
MLA	Jiao, Y.,et al."Molecular modeling of the inhibitory mechanism of copper(II) on aggregation of amyloid beta-peptide".(2005).

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