Computational evaluation of the oxidation of superoxide to molecular dioxygen mediated by NNNN-tetradentate copper complexes.

ABSTRACT: Free radicals such as superoxide are reactive species that, upon accumulation, lead to oxidative stress. The superoxide dismutase (SOD) enzyme mitigates this stress by converting superoxide into hydrogen peroxide and oxygen. However, the probable lack of SOD supplementation has driven the search for alternatives, with copper complexes emerging as promising candidates. This study employs density functional theory (DFT) to evaluate the Gibbs reaction energies of nine copper complexes, suggesting their potential to catalyze the conversion of superoxide into molecular oxygen as all complexes exhibit thermodynamically favorable mechanisms for mimicking SOD. Furthermore, a topological analysis using Bader's quantum theory of atoms in molecules (QTAIM) was conducted to investigate the present int

SUBMITTER: Montoya-Moreno N 

PROVIDER: S-EPMC11609924 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature