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Understanding antioxidant properties of natural compounds at the atomic scale

Abstract : Quantum calculations (mainly DFT) and molecular dynamics are increasingly effective tools to evaluate the physico-chemical properties of natural and bio-inspired antioxidants. Thermodynamic parameters (mainly bond dissociation enthalpies (BDE) of the O-H phenolic bond) allowed an accurate prediction of the Free Radical Scavenging Capacity of natural and hemi-synthetic compounds. Based on the Transition State and the Marcus Theories (for atomand electron-transfers, respectively), kinetics was also evaluated providing a better prediction of the antioxidant behaviour in solution or in the organism. Also pro-oxidant effects have been studied including the oxidatively-induced dimerization capacity. In this case, thermodynamic and kinetic calculations explain regio- and stereo-selectivity. MD simulations have been performed to provide an accurate picture of the interaction between natural antioxidants (polyphenols and other π-conjugated derivatives) and lipid bilayer membranes. Molecular dynamics allows evaluation of the ability of these molecules to approach and penetrate the membrane, and to predict their "exact" location and orientation.
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Soumis le : mardi 28 janvier 2014 - 22:13:55
Dernière modification le : dimanche 26 juin 2022 - 13:22:13


  • HAL Id : hal-00937896, version 1



Florent Di Meo, E. Anouar, Pavlína Podloucká, Gabin Fabre, Patrick Trouillas. Understanding antioxidant properties of natural compounds at the atomic scale. Journal of the serbian society for computational mechanics, 2013, 7 (1), pp.58-70. ⟨hal-00937896⟩



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