Yesylevskyy Semen O, Kraszewski Sebastian, Picaud Fabien, Ramseyer Christophe
Department of Physics of Biological Systems, Institute of Physics of the National Academy of Sciences of Ukraine, Kiev, Ukraine.
Mol Membr Biol. 2013 Aug-Sep;30(5-6):338-45. doi: 10.3109/09687688.2013.828856.
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.
通过广泛的全原子分子动力学模拟研究了单氨基衍生物以中性和带电形式功能化的C60富勒烯的跨膜转运。结果表明，这些复合物对膜核心表现出非常强的亲和力，但在实际时间尺度上它们不可能自发穿过膜。相比之下，游离氨基衍生物穿过膜比它们与富勒烯的复合物要容易得多，但对膜内部没有明显的亲和力。我们的结果表明，单功能化的C60可能是极其有效的膜靶向剂，有助于水溶性化合物在脂质双层疏水核心中的积累。
