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Interaction of wine anthocyanin derivatives with lipid bilayer membranes

Abstract : This work deals with the capacity of various anthocyanin derivatives to insert lipid bilayer membrane. Malvidin-3-O-glucoside was studied in its various charge forms (flavylium cation, neutral and anionic quinonoid bases) as well as its deglycosylated, hydrated and conjugated derivatives. Based on molecular dynamics (MD) and COSMOmic simulations, membrane partitioning and crossing were evaluated. The free MD simulations provided molecular description of all intermolecular interactions driving penetration and orientation of these polyphenols in a model of DOPC lipid bilayer. Most of the derivatives are theoretically predicted to insert rather deep in the membrane i.e., embedded in between lipid chains, therefore being prone to scavenge both the initiation and propagation stages of lipid peroxidation. Here we also stress again the importance of the method used to evaluate atomic charge distribution to allow a correct description of membrane penetration.
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Soumis le : vendredi 15 janvier 2016 - 17:54:59
Dernière modification le : dimanche 26 juin 2022 - 13:23:17




T Ossman, Gabin Fabre, Patrick Trouillas. Interaction of wine anthocyanin derivatives with lipid bilayer membranes. Computational and Theoretical Chemistry, 2015, in press. ⟨10.1016/j.comptc.2015.10.034⟩. ⟨hal-01257140⟩



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