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Updated: Jul 14, 2025
16:11
Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
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Rules governing metal coordination in Aβ-Zn(II) complex models from quantum mechanical calculations
Julen Aduriz-Arrizabalaga1, Jose M Mercero1, David De Sancho1
1Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia, Kimika Fakultatea, UPV/EHU & Donostia International Physics Center (DIPC), PK 1072, 20018 Donostia-San Sebastian, Euskadi, Spain. xabier.lopez@ehu.eus.
Physical Chemistry Chemical Physics : PCCP
|October 9, 2023
Summary
This study reveals how zinc ions (Zn(II)) bind to amyloid-beta (Aβ) peptides, a key factor in neurodegenerative diseases. Understanding these coordination modes helps explain metal-induced peptide aggregation and neurotoxicity.
Area of Science:
- Biochemistry
- Neuroscience
- Computational Chemistry
Background:
- Transition metals contribute to amyloid-beta (Aβ) peptide neurotoxicity.
- Understanding Aβ-metal coordination is crucial for explaining metal-induced aggregation.
Purpose of the Study:
- To systematically analyze the coordination chemistry of zinc ions (Zn(II)) with Aβ.
- To determine the preferred coordination modes and their stability.
Main Methods:
- Computational analysis of Aβ-Zn(II) coordination.
- Comparison of different coordination shell geometries.
- Analysis of dative covalent interactions and electrostatics.
Main Results:
- A mixture of glutamic/aspartic acid (Glu/Asp) and histidine (His) residues is favored for Zn(II) coordination to Aβ.
- Tetrahedral coordination is generally preferred in aqueous phases.
- Computational findings align with experimentally resolved Aβ-metal structures.
Conclusions:
- The study elucidates the chemical principles governing Aβ-Zn(II) coordination.
- Findings provide insights into metal-induced Aβ aggregation relevant to neurodegenerative diseases.
- The observed trends may apply to other Zn(II) metalloproteins.
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