Impact of Cu(ii) and Al(iii) on the conformational landscape of amyloidβ1-42

Lorena Roldán-Martín, Francesca Peccati, Giuseppe Sciortino, Mariona Sodupe*, Jean Didier Maréchal

*Corresponding author for this work

Research output: Contribution to journalArticleResearchpeer-review

1 Citation (Scopus)


Metal ions have been found to play an important role in the formation of extracellular β-amyloid plaques, a major hallmark of Alzheimer's disease. In the present study, the conformational landscape of Aβ42with Al(iii) and Cu(ii) has been explored using Gaussian accelerated molecular dynamics. Both metals reduce the flexibility of the peptide and entail a higher structural organization, although to different degrees. As a general trend, Cu(ii) binding leads to an increased α-helix content and to the formation of two α-helices that tend to organize in a U-shape. By contrast, most Al(iii) complexes induce a decrease in helical content, leading to more extended structures that favor the appearance of transitory β-strands.

Original languageEnglish
Pages (from-to)13023-13032
Number of pages10
JournalPhysical Chemistry Chemical Physics
Issue number23
Publication statusPublished - 21 Jun 2021


  • Aluminum/chemistry
  • Amyloid beta-Peptides/chemistry
  • Coordination Complexes/chemistry
  • Copper/chemistry
  • Humans
  • Molecular Conformation
  • Molecular Dynamics Simulation
  • Peptide Fragments/chemistry
  • Thermodynamics


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