For analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-C7 X2 (XY) and C60- xylometozolin-C65-X2 (FXY), first got energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) by using NBO analyze in Gaussian 03 software. Then, occupancy parameter, gap of energy, and DNmax were calculated by support of these energies. All calculations were implemented in gaseous phase by using of (DFT) method and basis series 6-31G**.

In this study, the influence of fullerene junction on the chemical features of 16 different drugs including Captopril, Clonidine, Methyldopa, Naphazoline, Oxymetazoline, Tetrahydrozoline, XYLOMETAZOLINE, Tolazoline, Clemastine, Procyclidine, Tyramine, Nicotine, Dextroamphetamine, Fluoxetine, Metoprolol and Enalapril was investigated computationally. For this purpose, the mentioned drugs were placed on the fullerene firstly. Then single molecules of drugs and their fullerene derivatives were optimized geometrically. Afterwards, adsorption energies and also some chemical properties such as HOMO and LOMO energy levels, energy gap, chemical hardness, electrophilicity, maximum transmitted electron and dipole moment in the reactions were determined for each drug and their fullerene derivatives. In the next step, the results were presented as tables and charts, and the effect of fullerene on the chemical traits of the drugs was evaluated. The obtained results indicate that fullerene has a strong interaction with methyldopa, Dextroamphetamine, Tyramine, Tolazoline, Enalapril and Metoprolol drugs. And this nanostructure can be an electroactive sensing material or a prominent carrier for these drugs. All of the calculations were implemented by Density functional theory (DFT) in the level of B3LYP/6-31G (d).