Ab initio studies of fullerene effect on chemical properties of naphazoline drop

Purpose: To evaluate the effect of fullerene on chemical properties of naphazoline drug in water by density functional theory (DFT) methods. Materials and Methods: Naphazoline belongs to the imidazoline class of sympathomimetics. The present study on naphazoline drug and its fullerene connected form were carried out using computerized calculations of Gaussian program in b3lyp/6-31g level in water. Results: Impact of fullerene on naphazoline was analyzed as changes in level of some properties including energetic levels, stability, high occupancy molecular orbital (HOMO), low unoccupancy molecular orbital (LUMO) levels, chemical hardness and electrophilicity properties. Results indicated that joint of medicine and C60 considerably decreases the energy level and the dipole moment. Therefore, reacting ability of the medicine is increased but its solubility is decreased in solution phase. Conclusion: Combined fullerene structure with naphazoline, as a nano-carrier, enhances reacting ability of the medicine and its low solubility in the water phase of human body.