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

AUTHORS

Roya Ahmadi 1 , * , Mandana Pirahan-Foroush 2

1 Department of Chemistry, Faculty of Basic Sciences, Islamic Azad University, Yadegar Emam Khomeini Branch, Tehran, Iran., Iran

2 Department of Chemistry, Faculty of Basic Sciences, Islamic Azad University, Yadegar Emam Khomeini Branch, Tehran, Iran., Andorra

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.

ARTICLE INFORMATION

Annals of Military and Health Sciences Research: 12 (2); e63452
Published Online: November 27, 2013
Article Type: Original Article
Received: March 13, 2013
Accepted: October 24, 2013

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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.

Keywords

imidazoline naphazoline fullerene density functional theory (DFT) methods nano-particles nano-particle

© 2014, Annals of Military and Health Sciences Research. This is an open-access article distributed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/) which permits copy and redistribute the material just in noncommercial usages, provided the original work is properly cited.

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