NDLI: Molecular modeling on Zn(II) binding modes of Alzheimer’s amyloid β-peptide in insoluble aggregates and soluble complexes

Content Provider	Springer Nature Link
Author	Han, Daxiong Yang, Pin
Copyright Year	2004
Abstract	Aggregation of the amyloid β-peptide (Aβ) into insoluble fibrils isa key pathological event in Alzheimer’s disease. Zn(II) ion induces significant Aβ aggregation at nearly physiological concentrations in vitro. In order to explore the induce mechanism, the possible binding modes of Zn(II) in Aβ peptide are studied by molecular modeling method. First, the Aβ species containing 1,2,4 and 12 peptides are established respectively. And next a Zn(II) ion is manually hold the different sits of the Aβ species based on the experimental data and subsequently the coordinate atom and number are assigned. Finally, the optimum binding site is found by the system energy minimization. Modeling results show that in soluble Zn(II) complex, Nx of imidazole ring of His14, O of carbonyl of main-chain, and two O of water occupy the four ligand positions of the tetrahedral complex; in the aggregation of Aβ, the His13(Nτ)-Zn(II)-His14(Nτ) bridges are formed by Zn(II) cross-linking action. Therefore, the possible Zn(II) binding mode obtained by the studies will be helpful to reveal the form mechanism of pathogenic aggregates in brain.
Starting Page	126
Ending Page	133
Page Count	8
File Format	PDF
ISSN	10069291
Journal	Science in China Series B: Chemistry
Volume Number	47
Issue Number	2
e-ISSN	18622771
Language	English
Publisher	Science Press
Publisher Date	2004-01-01
Publisher Place	Beijing
Access Restriction	Subscribed
Subject Keyword	molecular modeling amyloid β-peptide Zn(II), binding mode Alzheimer’s disease Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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