Department of Physics, Sevastopol National Technical University, Sevastopol 99053, Crimea, Ukraine.
Chemphyschem. 2013 Feb 25;14(3):568-78. doi: 10.1002/cphc.201200938. Epub 2013 Jan 23.
The contributions of various physical factors to the energetics of complexation of aromatic drug molecules with C(60) fullerene are investigated in terms of the calculated magnitudes of equilibrium complexation constants and the components of the net Gibbs free energy. Models of complexation are developed taking into account the polydisperse nature of fullerene solutions in terms of the continuous or discrete (fractal) aggregation of C(60) molecules. Analysis of the energetics has shown that stabilization of the ligand-fullerene complexes in aqueous solution is mainly determined by intermolecular van der Waals interactions and, to lesser extent, by hydrophobic interactions. The results provide a physicochemical basis for a potentially new biotechnological application of fullerenes as modulators of biological activity of aromatic drugs.
研究了各种物理因素对芳香族药物分子与 C(60)富勒烯络合的能量学的贡献，根据平衡络合常数的计算值和净吉布斯自由能的分量进行了研究。考虑到富勒烯溶液的多分散性质，通过 C(60)分子的连续或离散（分形）聚集，建立了络合模型。能量学分析表明，配体-富勒烯配合物在水溶液中的稳定性主要取决于分子间的范德华相互作用，其次是疏水性相互作用。研究结果为富勒烯作为芳香族药物生物活性调节剂的潜在生物技术应用提供了理化基础。
