Endohedral complexes of fullerene C60 with small convalent molecules (H2O, NH3, H2, 2H2, 3H2, 4H2, O2, O3) in the context of potential drug transporter system.
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.
Medical University of Warsaw, Faculty of Pharmacy, 1 Banacha St., 02-097 Warszawa, Poland. marzenamedrek@onet.eu
Marzena
M
Medrek
Franciszek
F
Pluciński
Aleksander P
AP
Mazurek
D000641:Ammonia / Q000737:chemistry*; D003198:Computer Simulation; D017076:Computer-Aided Design; D004337:Drug Carriers; D037741:Fullerenes / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D010126:Ozone / Q000737:chemistry*; D055672:Static Electricity; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D004337:Drug Carriers; D037741:Fullerenes; D014867:Water; D010126:Ozone; D000641:Ammonia; D006859:Hydrogen; C069837:fullerene C60