Citation: Yong Jiao, Pin Yang. Molecular dynamics studies of the inhibitory mechanism of copper(Ⅱ) on aggregation of amyloid β-peptide[J]. Chinese Chemical Letters, ;2007, 18(3): 357-360. doi: 10.1016/j.cclet.2006.12.028 shu

Molecular dynamics studies of the inhibitory mechanism of copper(Ⅱ) on aggregation of amyloid β-peptide

Yong Jiao ,
Pin Yang

Institute of Molecular Science, Key Laboratory of Chemical Biology and Molecular Engineering of Ministry of Education, Shanxi University, Taiyuan 030006, China

Received Date: 31 August 2006

Fund Project: This work was supported by the National Natural Science Foundation of China (Nos. 30470408 and 20637010).

The inhibitory mechanism of copper(Ⅱ) on the aggregation of amyloid β-peptide (Aβ) was investigated by molecular dynamics simulations. The binding mode of copper(Ⅱ) with Aβ is characterized by the imidazole nitrogen atom, Nπ, of the histidine residue H13,acting as the anchoring site, and the backbone's deprotoned amide nitrogen atoms as the main binding sites. Drove by the coordination bonds and their induced hydrogen bond net, the conformations of Aβ converted from β-sheet non-β-sheet conformations, which destabilized the aggregation of Aβ into fibrils.
- Copper(Ⅱ),
- Amyloid β-peptide,
- Inhibitory mechanism,
- Alzheimer's disease,
- Molecular dynamics,
- Radial distribution function(RDF)
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