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Activités biologiques de composés de la famille des flavonoïdes : approches par des méthodes de chimie quantique et de dynamique moléculaire

Abstract : The growing interest in flavonoid compounds arises from the broad spectrum of positive physiological activities to which they participate, such as anti-oxydant and antiradical potencies. By means of various theoretical chemistry approaches, we have studied, using quercetin as a model compound for this family, biological mechanisms for which flavonoids could be considered as substrates or inhibitors. Using quantum chemistry methods and molecular dynamic simulations, we have described the electronic, structural and energetic properties of this compound and we have characterised two biological processes in which quercetin is implied: as a substrate in the Quercetin 2,3-Dioxygenase enzyme, and as an inhibitor for the Lipogygenase-3 enzyme. These studies emphasize the complementarity of quantum chemistry and molecular dynamic methods, and our conclusions could be extended to other compounds presenting the 3-hydroxychromone site.
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https://hal.univ-cotedazur.fr/tel-02545765
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Sébastien Fiorucci. Activités biologiques de composés de la famille des flavonoïdes : approches par des méthodes de chimie quantique et de dynamique moléculaire. Chimie. Université de Nice Sophia-Antipolis (UNS), 2006. Français. ⟨tel-02545765⟩

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