Departamento de Química. Universidad Autónoma Metropolitana-Iztapalapa. San Rafael Atlixco 186, Col. Vicentina. Iztapalapa. C. P. 09340. México D. F. México.
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Abstract
Oxidative stress is frequently caused by an excess of free radicals and has been associated with a wide variety of health disorders. Therefore, finding strategies for scavenging free radicals, or preventing their formation, has become an active area of research. Different reaction mechanisms involved in the chemical protection exerted by antioxidants will be discussed, as well as their relative importance depending on several aspects. A computational strategy designed to be a reliable tool in the study of radical-molecule reactions in solution is presented. It is referred to as Quantum Mechanics-based Test for Overall Free Radical Scavenging Activity (QM-ORSA). This methodology is intended to provide a universal and quantitative way of evaluating the free radical scavenging activity of chemical compounds. i.e. its primary antioxidant activity. This proposal includes a separated quantification of the activity in polar (aqueous) and non-polar (lipid) media. It also includes two different scales for quantification: absolute (based on overall apparent rate coefficients) and relative (using Trolox as the reference antioxidant). Using QM-ORSA also allows identifying the main mechanisms of reaction involved in the free radical scavenging activity of antioxidants, and establishing the influence of pH on such an activity. Validation of the QM-ORSA protocol by comparison with experimental results, is also presented, which demonstrate that its uncertainties are no larger than those arising from experiments.
References
Annia Galano, Juan Raúl Alvarez-Idaboy “A Computational Methodology for Accurate Predictions of Rate Constants in Solution: Application to the Assessment of Primary Antioxidant Activity” J. Comput. Chem. 2013, 34 (28), 2430–2445. Annia Galano, Juan Raúl Alvarez-Idaboy “Kinetics of Radical Molecule Reactions in Aqueous Solution: A Benchmark Study of the Performance of Density Functional Methods” J. Comput. Chem.2014, 35 (28), 2019–2026.
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Financial Support
The Cooper Union for the Advancement of Science and Art is pleased to provide support for the 2024 VWSCC through a generous donation from Alan Fortier.
We thank Leibniz Institute for Catalysis (LIKAT) and CECAM for their support.
Virtual Winter School on Computational Chemistry