Efficiency of the monofunctionalized C₆₀ fullerenes as membrane targeting agents studied by all-atom molecular dynamics simulations

Abstract

Transmembrane translocation of C₆₀ fullerenes functionalized by the single amino-derivative in neutral and charged forms was studies by extensive all-atom molecular dynamics simulations. It is shown that these complexes exhibit very strong affinity to the membrane core, but their spontaneous translocation through the membrane is not possible at practical time scale. In contrast, free amino derivatives translocate through the membrane much easier than their complexes with fullerenes, but do not have pronounced affinity to the membrane interior. Our results suggest that monofunctionalized C₆₀ could be extremely efficient membrane targeting agents, which facilitate accumulation of the water-soluble compounds in the hydrophobic core of lipid bilayer.

Keywords::

• Functionalized fullerenes
• membrane targeting
• molecular dynamics

Acknowledgments

Computations have been performed on the supercomputer facilities of the Mésocentre de calcul de Franche-Comté. S.O. Yesylevskyy thanks the Universite de Franche-Comté for providing the Visiting Professor grant, which stimulated this collaboration.

Declaration of interest: The authors report no conflicts of interest. The authors alone are responsible for the content and writing of the paper.