Influence of a lipophilic edaravone on physical state and activity of antioxidant liposomes: An experimental and in silico study

The influence of a lipophilic derivative of Edaravone (C18Edv) on a POPC liposomal bilayer has been investigated by a combined computational-experimental approach. The order and hydration degree of three different systems composed by 10%, 20% and 40% in w/w percentage of C18Edv respect to POPC were investigated through Molecular Dynamics (MD) simulations and fluorescence spectroscopy experiments. Dynamic Light Scattering measurements showed how the presence of different amounts of C18EdV determines differences on liposome size and stability. The survey revealed that the content of lipophilic antioxidant tunes liposome rigidity and influences cellular uptake and antioxidant activity which are maximized for formulation containing 20% of C18Edv [Display omitted] •Different liposomal formulations containing C18Edv were simulated through MD.•Fluorescence spectroscopy confirmed the C18Edv impact on the liposome rigidity.•Vesicles size and stability have been studied by DLS.•The C18Edv amount was optimized to maximize cellular uptake and antioxidant activity.