Adriana Pérez-González

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The single electron transfer (SET) reactions from the neutral and anionic forms of 27 edaravone derivatives to 11 free radicals have been studied using density functional theory and the Marcus theory. All of the studied compounds were found to be able to efficiently scavenge at least some of the studied radicals. More than half of them were found to be(More)
Several aspects related to the antioxidant activity of ellagic acid were investigated using the density functional theory. It was found that this compound is unusually versatile for protecting against the toxic effects caused by oxidative stress. Ellagic acid, in aqueous solution at physiological pH, is able of deactivating a wide variety of free radicals,(More)
Free-radical scavenging by tryptophan and eight of its metabolites through electron transfer was investigated in aqueous solution at physiological pH, using density functional theory and the Marcus theory. A test set of 30 free radicals was employed. Thermochemical and kinetic data on the corresponding reactions are provided here for the first time. Two(More)
The reactions of OH radicals with the neutral and anionic forms of Edaravone (3-methyl-1-phenyl-2-pyrazolin-5-one, EDA) have been studied using Density Functional Theory. Different mechanisms and reaction sites have been considered. The overall rate constant was found to be diffusion-limited (1.35 × 10(10) M(-1) s(-1), in aqueous solution), and in excellent(More)
The density functional theory (DFT) was used to investigate the chemical behavior of C60 hosting neutral guest molecules (NGM). The deformed atoms in molecules (DAM) allowed identifying the regions of electron density depletion and accumulation. The studied NGM are CH4, NH3, H2O, and HF. Based on dipole moment and polarizabilities analyses it is predicted(More)
The electron-donating capability (EDC) and the ease of deprotonation (ED) of 26 edaravone derivatives have been evaluated. Their first ionization energies have been used to assess their EDC. Four different approaches to obtain vertical ionization energies were tested, using a set of structurally related compounds. Those based on the electron propagator(More)
There is currently no doubt about the serious threat that oxidative stress (OS) poses to human health. Therefore, a crucial strategy to maintain a good health status is to identify molecules capable of offering protection against OS through chemical routes. Based on the known efficiency of the phenolic and melatonin (MLT) families of compounds as(More)
Two empirically fitted parameters have been derived for 74 levels of theory. They allow fast and reliable pKa calculations using only the Gibbs energy difference between an acid and its conjugated base in aqueous solution (ΔGs(BA)). The parameters were obtained by least-squares fits of ΔGs(BA) vs experimental pKa values for phenols, carboxylic acids, and(More)
DFT calculations have been performed to examine both direct and cluster-assisted methane C-H bond activation by Nb+ and Ta+ cations. The commonly accepted dehydrogenation pathways, that are oxidative addition and reductive elimination, have been studied in detail for methane ligated clusters M(CH4)n+ (M = Nb, Ta and n = 1-4). For the second H atom transfer(More)
BACKGROUND Melatonin is well known for its antioxidant capacity, which has been attributed to the combined protective effects of the parent molecule and its metabolites. However, the potential role of 2-hydroxymelatonin (2OHM) and 4-hydroxymelatonin (4OHM) in such protection has not been previously investigated. METHODS The calculations were performed(More)