Aβ under stress: the effects of acidosis, Cu2+-binding, and oxidation on amyloid β-peptide dimers

Chem Commun (Camb). 2018 Jul 10;54(56):7766-7769. doi: 10.1039/c8cc02263a.

Abstract

In light of the high affinity of Cu2+ for Alzheimer's Aβ1-42 and its ability to subsequently catalyze the formation of radicals, we examine the effects of Cu2+ binding, Aβ oxidation, and an acidic environment on the conformational dynamics of the smallest Aβ1-42 oligomer, the Aβ1-42 dimer. Transition networks calculated from Hamiltonian replica exchange molecular dynamics (H-REMD) simulations reveal that the decreased pH considerably increased the β-sheet content, whereas Cu2+ binding increased the exposed hydrophobic surface area, both of which can contribute to an increased oligomerization propensity and toxicity.

MeSH terms

  • Amyloid beta-Peptides / chemistry*
  • Copper / chemistry*
  • Hydrogen-Ion Concentration
  • Hydrophobic and Hydrophilic Interactions
  • Molecular Dynamics Simulation
  • Molecular Structure
  • Oxidation-Reduction
  • Peptide Fragments / chemistry*
  • Protein Binding
  • Protein Conformation, alpha-Helical
  • Protein Conformation, beta-Strand
  • Protein Multimerization

Substances

  • Amyloid beta-Peptides
  • Peptide Fragments
  • amyloid beta-protein (1-42)
  • Copper