Directorio

Carreon-Gonzalez, M., Muñoz-Rugeles, L., Vivier-Bunge, A., & Alvarez-Idaboy, J. R.* (2022). Chemical repair of damaged leucine and tryptophane by thiophenols at close to diffusion-controlled rates: Mechanisms and kinetics. Journal of Computational Chemistry, 43(8), 556-567.
DOI:10.1002/jcc.26813

Castro-González, L. M., Galano, A.*, & Alvarez-Idaboy, J. R.* (2021). Free radical scavenging activity of newly designed sesamol derivatives. New Journal of Chemistry, 45(27), 11960-11967.
DOI:10.1039/d1nj02225c

Prasanthkumar, K. P., Rayaroth, M. P., & Alvarez-Idaboy, J. R. (2020). Insights into the Mechanism of Hydroxyl Radical Mediated Oxidations of 2-Aminopurine: A Computational and Sonochemical Product Analysis Study. Journal of Physical Chemistry B, 124(29), 6245-6256.
DOI:10.1021/acs.jpcb.0c03974

Castañeda-Arriaga, R., Marino, T., Russo, N., Alvarez-Idaboy, J. R., & Galano, A. (2020). Chalcogen effects on the primary antioxidant activity of chrysin and quercetin. New Journal of Chemistry, 44(21), 9073-9082.
DOI:10.1039/d0nj01795g

Romeo, I., Parise, A., Galano, A., Russo, N., Alvarez-Idaboy, J. R., & Marin, T. (2020). The antioxidant capability of higenamine: Insights from theory. Antioxidants, 9(5), 358.
DOI:10.3390/antiox9050358

Muñoz-Rugeles, L.*, Galano, A., & Alvarez-Idaboy, J. R.* (2020). Chemical repair mechanisms of damaged tyrosyl and tryptophanyl residues in proteins by the superoxide radical anion. New Journal of Chemistry, 44(6), 2505-2513.
DOI:10.1039/C9NJ04998C

Castro-González, L. M., Alvarez-Idaboy, J. R., & Galano, A. (2020). Computationally designed sesamol derivatives proposed as potent antioxidants. ACS Omega, 5(16), 9566-9575.
DOI:10.1021/acsomega.0c00898

Reyes, L., Nicolás-Vázquez, M. I., Iuga, C., & Alvarez-Idaboy, J. R. (2019). Reinvestigation of acetophenones oxidation by performic acid in formic acid. Journal of Physical Chemistry A, 123(10), 1968-1972.
DOI:10.1021/acs.jpca.8b11256

Pérez-González, A., Castañeda-Arriaga, R., Álvarez-Idaboy, J. R., Reiter, R. J., & Galano, A. (2019). Melatonin and its metabolites as chemical agents capable of directly repairing oxidized DNA. Journal of Pineal Research, 66(2).
DOI:10.1111/jpi.12539

Galano, A., & Alvarez-Idaboy, J. R. (2019). Computational strategies for predicting free radical scavengers’ protection against oxidative stress: Where are we and what might follow? International Journal of Quantum Chemistry, 119(2).
DOI:10.1002/qua.25665

Carreon-Gonzalez, M., Vivier-Bunge, A., & Alvarez-Idaboy, J. R. (2019). Thiophenols, promising scavengers of peroxyl radicals: Mechanisms and kinetics. Journal of Computational Chemistry, 40(24), 2103-2110.
DOI:10.1002/jcc.25862

Ramis, R., Casasnovas, R., Ortega-Castro, J., Frau, J., Álvarez-Idaboy, J. R., & Mora-Diez, N. (2019). Modelling the repair of carbon-centred protein radicals by the antioxidants glutathione and trolox. New Journal of Chemistry, 43(5), 2085-2097.
DOI:10.1039/c8nj05544k

Romero-Silva, A., Mora-Diez, N., & Alvarez-Idaboy, J. R. (2018). Theoretical study of the reactivity and selectivity of various free radicals with cysteine residues. ACS Omega, 3(12), 16519-16528.
DOI:10.1021/acsomega.8b02964

Marino, T., Galano, A., Mazzone, G., Russo, N., & Alvarez-Idaboy, J. R. (2018). Chemical insights into the antioxidant mechanisms of alkylseleno and alkyltelluro phenols: Periodic relatives behaving differently. Chemistry – A European Journal, 24(34), 8686-8691.
DOI:10.1002/chem.201800913

Castaneda-Arriaga, R., Pérez-González, A., Reina, M., Alvarez-Idaboy, J. R., & Galano, A. (2018). Comprehensive investigation of the antioxidant and pro-oxidant effects of phenolic compounds: A double-edged sword in the context of oxidative stress? Journal of Physical Chemistry B, 122(23), 6198-6214.
DOI:10.1021/acs.jpcb.8b03500

Castañeda-Arriaga, R., Pérez-González, A., Alvarez-Idaboy, J. R., & Galano, A. (2018). Role of purines on the copper-catalyzed oxidative damage in biological systems: Protection versus promotion. International Journal of Quantum Chemistry, 118(9).
DOI:10.1002/qua.25527

Ardjani, T. E. A., & Alvarez-Idaboy, J. R. (2018). Radical scavenging activity of ascorbic acid analogs: Kinetics and mechanisms. Theoretical Chemistry Accounts, 137(5)
DOI:10.1007/s00214-018-2252-x

Gasque, L., Álvarez-Idaboy, J. R., Flores-Álamo, M., Guzmán-Méndez, Ó., & Campos-Cerón, J. M. (2018). Theoretical and experimental study demonstrates kinetic control in chalcone-flavanone transformation of naphthalene derivatives. Journal of Molecular Structure, 1157, 631-637.
DOI:10.1016/j.molstruc.2017.12.078

Munõz-Rugeles, L., Galano, A., & Alvarez-Idaboy, J. R. (2018). The other side of the superoxide radical anion: Its ability to chemically repair DNA oxidized sites. Chemical Communications, 54(97), 13710-13713.
DOI:10.1039/c8cc07834c

Pérez-González, A., Castañeda-Arriaga, R., Verastegui, B., Carreón-González, M., Alvarez-Idaboy, J. R., & Galano, A. (2018). Estimation of empirically fitted parameters for calculating pK a values of thiols in a fast and reliable way. Theoretical Chemistry Accounts, 137(1).
DOI:10.1007/s00214-017-2179-7

Vilanova, B., Fernández, D., Casasnovas, R., Pomar, A. M., Alvarez-Idaboy, J. R., Hernández-Haro, N., Grand, A., Adrover, M., Donoso, J., Frau, J., Muñoz, F., & Ortega-Castro, J. (2017). Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor. International Journal of Biological Macromolecules, 98, 664-675.
DOI:10.1016/j.ijbiomac.2017.01.140

Muñoz-Rugeles, L., Galano, A., & Alvarez-Idaboy, J. R. (2017). The role of acid-base equilibria in formal hydrogen transfer reactions: Tryptophan radical repair by uric acid as a paradigmatic case. Physical Chemistry Chemical Physics, 19(23), 15296-15309.
DOI:10.1039/c7cp01557g

Pérez-González, A., Alvarez-Idaboy, J. R., & Galano, A. (2017). Dual antioxidant/pro-oxidant behavior of the tryptophan metabolite 3-hydroxyanthranilic acid: A theoretical investigation of reaction mechanisms and kinetics. New Journal of Chemistry, 41(10), 3829-3845.
DOI:10.1039/c6nj03980d

Muñoz-Rugeles, L., Galano, A., & Alvarez-Idaboy, J. R. (2017). Non-covalent π-π stacking interactions turn off non-adiabatic effects in proton-coupled electron transfer reactions. Physical Chemistry Chemical Physics, 19(10), 6969-6972.
DOI:10.1039/c6cp08610a

Pérez-González, A., Galano, A., Alvarez-Idaboy, J. R., Tan, D. X., & Reiter, R. J. (2017). Radical-trapping and preventive antioxidant effects of 2-hydroxymelatonin and 4-hydroxymelatonin: Contributions to the melatonin protection against oxidative stress. Biochimica Et Biophysica Acta – General Subjects, 1861(9), 2206-2217.
DOI:10.1016/j.bbagen.2017.06.016

Galano, A., Pérez-González, A., Castañeda-Arriaga, R., Muñoz-Rugeles, L., Mendoza-Sarmiento, G., Romero-Silva, A., Ibarra-Escutia, A., Rebollar-Zepeda, A. M., León-Carmona, J. R., Hernández-Olivares, M. A., & Alvarez-Idaboy, J. R. (2016). Empirically fitted parameters for calculating pK a values with small deviations from experiments using a simple computational strategy. Journal of Chemical Information and Modeling, 56(9), 1714-1724.
DOI:10.1021/acs.jcim.6b00310

Castañeda-Arriaga, R., Domínguez-Castro, A., Lee, J., Alvarez-Idaboy, J. R., & Mora-Diez, N. (2016). Chemical repair of protein carbon-centred radicals: Long-distance dynamic factors. Canadian Journal of Chemistry, 94(12), 1119-1126.
DOI:10.1139/cjc-2016-0230

Galano, A., Muñoz-Rugeles, L., Alvarez-Idaboy, J. R., Bao, J. L., & Truhlar, D. G. (2016). Hydrogen abstraction reactions from phenolic compounds by peroxyl radicals: Multireference character and density functional theory rate constants. Journal of Physical Chemistry A, 120(27), 4634-4642.
DOI:10.1021/acs.jpca.5b07662

Pérez-González, A., Muñoz-Rugeles, L., & Alvarez-Idaboy, J. R. (2016). Tryptophan versus nitric oxide, nitrogen dioxide and carbonate radicals: Differences in reactivity and implications for oxidative damage to proteins. Theoretical Chemistry Accounts, 135(6).
DOI:10.1007/s00214-016-1913-x

Mazzone, G., Galano, A., Alvarez-Idaboy, J. R., & Russo, N. (2016). Coumarin-chalcone hybrids as peroxyl radical scavengers: Kinetics and mechanisms. Journal of Chemical Information and Modeling, 56(4), 662-670.
DOI:10.1021/acs.jcim.6b00006

Galano, A., Mazzone, G., Alvarez-Diduk, R., Marino, T., Alvarez-Idaboy, J. R., & Russo, N. (2016). Food antioxidants: Chemical insights at the molecular level. Annual Review of Food Science and Technology, 7, 335-352.
DOI:10.1146/annurev-food-041715-033206

Castañeda-Arriaga, R., Vivier-Bunge, A., & Raul Alvarez-Idaboy, J. (2016). Primary antioxidant and metal-binding effects of tiopronin: A theoretical investigation of its action mechanism. Computational and Theoretical Chemistry, 1077, 48-57.
DOI:10.1016/j.comptc.2015.10.012

Castañeda-Arriaga, R., Alvarez-Idaboy, J. R., & Mora-Diez, N. (2016). Theoretical study of copper complexes with lipoic and dihydrolipoic acids. RSC Advances, 6(109), 107924-107932.
DOI:10.1039/c6ra23553k

León-Carmona, J. R., Galano, A., & Alvarez-Idaboy, J. R. (2016). Deprotonation routes of anthocyanidins in aqueous solution, p: K a values, and speciation under physiological conditions. RSC Advances, 6(58), 53421-53429.
DOI:10.1039/c6ra10818k

Prasanthkumar, K. P., Alvarez-Idaboy, J. R., Kumar, P. V., Singh, B. G., & Priyadarsini, K. I. (2016). Contrasting reactions of hydrated electron and formate radical with 2-thio analogues of cytosine and uracil. Physical Chemistry Chemical Physics, 18(41), 28781-28790.
DOI:10.1039/c6cp04483b