Combining electronic properties and virtual screening for the development of new antioxidants : Trolox-like compounds as application example

Só, Yuri Alves de Oliveira; Silva, Mônica de Abreu; Carvalho, Fernando M.; Kiametis, Alessandra Sofia; Gargano, Ricardo

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Campo DC	Valor	Idioma
dc.contributor.author	Só, Yuri Alves de Oliveira	-
dc.contributor.author	Silva, Mônica de Abreu	-
dc.contributor.author	Carvalho, Fernando M.	-
dc.contributor.author	Kiametis, Alessandra Sofia	-
dc.contributor.author	Gargano, Ricardo	-
dc.date.accessioned	2021-06-11T11:22:16Z	-
dc.date.available	2021-06-11T11:22:16Z	-
dc.date.issued	2020-02-22	-
dc.identifier.citation	SÓ, Yuri A. de Oliveira et al. Combining electronic properties and virtual screening for the development of new antioxidants: Trolox-like compounds as application example. International Journal of Quantum Chemistry, v. 120, n. 11, e26194, 2020. DOI: https://doi.org/10.1002/qua.26194.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41155	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Wiley	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Combining electronic properties and virtual screening for the development of new antioxidants : Trolox-like compounds as application example	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Propriedades eletrônicas	pt_BR
dc.subject.keyword	Triagem virtual	pt_BR
dc.subject.keyword	Antioxidantes	pt_BR
dc.identifier.doi	https://doi.org/10.1002/qua.26194	pt_BR
dc.relation.publisherversion	https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26194	pt_BR
dc.description.abstract1	Oxidative stress is an imbalance between the production of free radicals and the antioxidant defenses of the organism. Heart diseases, anemia, inflammation, and neurodegenerative disorders have been associated with this biological condition. Trolox is a notable antioxidant drug similar to vitamin E, and it is used to decrease the oxidative stress or repair the damage caused by it. In this work, the virtual screening technique is applied to identify compounds with antioxidant activities similar to Trolox. The antioxidant activity of these compounds was assessments by the mechanisms of hydrogen atom transfer and single electron transfer. Properties such as bond dissociation enthalpy, adiabatic ionization potential, Gibbs free reaction energy, spin density, highest occupied molecular orbital (HOMO), and GAP (HOMO-LUMO) energies, obtained from the DFT approach, point out to the predominance of the HAT mechanism for the antioxidant action of these compounds. The obtained results contribute to a better understanding of the chemical and physical properties responsible for antioxidant activity and the design of new antioxidant agents.	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0002-5569-0868	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0003-3823-7436	pt_BR
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