Medrek Marzena, Pluciński Franciszek, Mazurek Aleksander P
Medical University of Warsaw, Faculty of Pharmacy, 1 Banacha St., 02-097 Warszawa, Poland.
Acta Pol Pharm. 2013 Jul-Aug;70(4):659-65.
The fullerene C60 has chemical properties which seem to predestinate it to be effective transporter of drugs in biological system. To prove this, the DFT/B3LYP (6-31G*) calculations were performed especially in order to determine the structures and energies of the inclusion complexes of C60 with small molecules. It was found that the small molecule is more compact when it is located in the centre of the C60 cage than as isolated molecule. The calculated inclusion energies in case of: H2O, NH3, O2, O3, H2, 2H2, 3H2, 4H2 are: 1.84, 3.81, 3.75, 21.07, 1.97, 20.10, 47.78 and 77.54 kcal/mol, respectively. The charge transfer and the influence of the complexed small molecules on the electrostatic potential distribution inside and outside of the C60 cavity are discussed.
富勒烯C60具有的化学性质似乎注定它会成为生物系统中有效的药物转运体。为了证明这一点，专门进行了DFT/B3LYP（6 - 31G*）计算，以确定C60与小分子形成的包合物的结构和能量。结果发现，小分子位于C60笼中心时比作为孤立分子时更加紧凑。对于H2O、NH3、O2、O3、H2、2H2、3H2、4H2的计算包合能分别为：1.84、3.81、3.75、21.07、1.97、20.10、47.78和77.54千卡/摩尔。文中讨论了电荷转移以及被络合的小分子对C60腔内、外静电势分布的影响。
