Dioxygen activation in the Cu-amyloid β complex

Andrea Mirats, Jorge Alí-Torres, Luis Rodríguez-Santiago, Mariona Sodupe, Giovanni La Penna

Research output: Contribution to journalArticleResearchpeer-review

18 Citations (Scopus)


This journal is © the Owner Societies. We investigate, by means of density-functional theory, the binding of dioxygen to Cu(i)-amyloid β (Aβ), one of the first steps in the oxidation of ascorbate by dioxygen. Cu, Aβ, ascorbate and dioxygen are all present in the synapse during neurodegeneration, when the above species can trigger an irreversible oxidative stress inducing the eventual death of neurons. The binding of dioxygen to Cu(i) is possible and its role in dioxygen activation of Cu ligands and of residues in the first coordination sphere is described in atomic detail. Dioxygen is activated when a micro-environment suitable for a square-planar Cu2+ coordination is present and a negatively charged group like Asp 1 carboxylate takes part in the Cu coordination anti to O2.
Original languageEnglish
Pages (from-to)27270-27274
JournalPhysical Chemistry Chemical Physics
Issue number41
Publication statusPublished - 1 Jan 2015


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