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

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dc.creatorMontoya-Moreno, Nicolásspa
dc.creatorSeijas, Luis E.spa
dc.creatorFlores-Gaspar, Arelispa
dc.creatorTorres, F. Javierspa
dc.creatorAlí-Torres, Jorgespa
dc.date.accessioned2025-01-26T18:27:52Z
dc.date.available2025-01-26T18:27:52Z
dc.date.created2024-12-02spa
dc.date.issued2024-12-02spa
dc.descriptionFree 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 interactions between copper, superoxide, and molecular oxygen species. The latter reveals that the interaction between copper and superoxide is partially covalent and attractive, transitioning to a closed-shell interaction upon charge redistribution to form the product. These findings suggest that copper complexes could effectively mimic SOD, offering a promising approach to reducing oxidative stress, a key factor in neurodegenerative diseases like Alzheimer's Disease (AD). This work provides a robust framework for assessing copper complexes as potential therapeutic agents in combating oxidative stress-related conditions.spa
dc.format.mimetypeapplication/pdfspa
dc.identifier.doihttps://doi.org/10.1039/d4ra07126cspa
dc.identifier.urihttps://repository.urosario.edu.co/handle/10336/44792
dc.language.isoengspa
dc.publisherRSC Advancesspa
dc.relation.ispartofRSC Advancesspa
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalspa
dc.rights.accesRightsinfo:eu-repo/semantics/openAccessspa
dc.rights.accesoAbierto (Texto Completo)spa
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/spa
dc.sourceRSC Advancesspa
dc.source.instnameinstname:Universidad del Rosariospa
dc.source.reponamereponame:Repositorio Institucional EdocURspa
dc.subjectSuperoxide dismutasespa
dc.subjectEvaluate the Gibbsspa
dc.subjectTetradentate copper complexesspa
dc.titleComputational evaluation of the oxidation of superoxide to molecular dioxygen mediated by NNNN-tetradentate copper complexesspa
dc.typearticlespa
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersionspa
dc.type.spaArtículospa
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