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 C 60 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.