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

authors:

avatar Roya Ahmadi 1 , * , avatar Mandana Pirahan-Foroush 2

Department of Chemistry, Faculty of Basic Sciences, Islamic Azad University, Yadegar Emam Khomeini Branch, Tehran, Iran., Iran
Department of Chemistry, Faculty of Basic Sciences, Islamic Azad University, Yadegar Emam Khomeini Branch, Tehran, Iran., Andorra
Annals of Military and Health Sciences Research: Vol.12, issue 2; e63452
published online: November 27, 2013
article type: Original Article
received: March 13, 2013
accepted: October 24, 2013

how to cite: Ahmadi R, Pirahan-Foroush M . Ab initio studies of fullerene effect on chemical properties of naphazoline drop. Ann Mil Health Sci Res. 2014;12(2):e63452. 

Abstract

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.

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