Efficiency of the monofunctionalized C60 fullerenes as membrane targeting agents studied by all-atom molecular dynamics simulations. (August 2013)

• Record Type: Journal Article
• Authors: Yesylevskyy, Semen O.; Kraszewski, Sebastian; Picaud, Fabien; Ramseyer, Christophe
• Is Part Of: Molecular membrane biology. Volume 30:Number 5/6(2013)
• Page Start: 338
• Page End: 345
• Publication Date: 2013-08
• Subjects: Functionalized fullerenes -- membrane targeting -- molecular dynamics; Membranes (Biology) -- Periodicals; Biochemistry -- Periodicals; Cell membranes -- Periodicals; Molecular biology -- Periodicals; 571.64
• DOI: 10.3109/09687688.2013.828856
• Languages: English
• ISSNs: 0968-7688

Abstract

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.