Roya Ahmadi - Department of Chemistry, Yadegar-e-Imam Khomeini ( Shahre-Rey) Branch, Islamic Azad University, Tehran, Iran.
Mohammad Reza Jalali Sarvestani - Young Researchers and Elite Club, Yadegar-e-Imam Khomeini(RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran.
Babak Sadeghi - Department of Chemistry, Tonekabon Branch, Islamic Azad University, Tonekabon, Iran.

In this study, the influence of fullerene junction on the chemical features of ۱۶ 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 B۳LYP/۶-۳۱G (d).

Adsorption energy, Density Functional Theory (DFT), Drug Delivery, Electrochemical sensor, Fullerene