Biophysical interactions of phenolic acids from yerba mate tea with lipid membranes

Yerba mate (Ilex paraguariensis) tea is a well know source of phenolic antioxidants compounds. Caffeoyl derivatives are the primary constituents that account for the antioxidant capacity of this beverage. It was proposed that the interaction of polyphenols with lipid bilayers of various cell types provides the molecular rationale for their hallmark antioxidant and anti-inflammatory activities. In this study, atomistic molecular dynamics (MD) simulations were carried out in order to outline a detailed picture of the molecular interactions between three caffeoyl acids derivatives and two different lipid bilayers. We show that the three phenolic acids are able to interact at the upper regions of lipid bilayers, confining their action to the membrane surface; moreover, the strength of these interactions relay on the probability of metabolite protonation once inserted in the bilayer.