%0 Journal Article %T Understanding antioxidant properties of natural compounds at the atomic scale %+ Atta-ur-Rahman Institute For Natural Product Discovery (RiND), Universiti Teknologi MARA, 42300 Bandar Puncak Alam, Selangor D. E, Malaysia %+ Department of Physical Chemistry %+ Laboratoire de Chimie des Substances Naturelles (LCSN) %A Di Meo, Florent %A Anouar, E. %A Podloucká, Pavlína %A Fabre, Gabin %A Trouillas, Patrick %< avec comité de lecture %J Journal of the serbian society for computational mechanics %V 7 %N 1 %P 58-70 %8 2013-11-01 %D 2013 %Z Chemical Sciences/Theoretical and/or physical chemistryJournal articles %X 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. %G English %L hal-00937896 %U https://unilim.hal.science/hal-00937896 %~ UNILIM %~ CNRS %~ LCSN %~ GEIST %~ PEIRENE %~ OMEGAHEALTH