Título:	Combining electronic properties and virtual screening for the development of new antioxidants : Trolox-like compounds as application example
Autor(es):	Só, Yuri Alves de Oliveira Silva, Mônica de Abreu Carvalho, Fernando M. Kiametis, Alessandra Sofia Gargano, Ricardo
ORCID:	https://orcid.org/0000-0002-5569-0868 https://orcid.org/0000-0003-3823-7436
Assunto:	Propriedades eletrônicas Triagem virtual Antioxidantes
Data de publicação:	22-Fev-2020
Editora:	Wiley
Referência:	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.
Abstract:	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.
DOI:	https://doi.org/10.1002/qua.26194
Versão da editora:	https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26194
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