A Theoretical Study of Dipole Moments, Energy Levels and Structural Parameters in the Oxymetazoline Drug as a Nano Carrier Based on Fullerene with Changing Substitution

Oxymetazoline is a decongestant. It works by constricting (shrinking) blood vessels (veins and arteries) in your body. The nasal formulation acts directly on the blood vessels in your nasal tissues. Constriction of the blood vessels in your nose and sinuses leads to drainage of these areas and a decrease in congestion. Oxymetazoline is an adrenomimetic that nonselectively agonizes α۱ and α۲ adrenergic receptors. The fullerenes family especially C۶۰ derivatives have appealing photo-, electro-chemical and physical properties for biomedical applications including acting as pro- and anti-oxidants.  In this report at The first compounds [C۶۰- Oxymetazoline -C۶۵-۲X] (X=F,Cl,Br) were optimized. Then the calculation of natural bond orbitals was performed with the NBO method. All calculations using Hartree- Fock  the ۶-۳۱G * basis set using Gaussian ۹۸ software and in gas phase has been done. The results indicated that the energy levels of molecular orbital (HOMO & LUMO) in the [C۶۰- Oxymetazoline -C۶۵-۲F] have the lowest value. C۶۵-X has a length of the shortest bond and the bond has most power. Comparison of the dipole moments and amount of (C۶۳-C۶۵-C۶۶) angle in these compounds show this trend: RF> R- Br > R- Cl. Both C۶۳-C۶۵ and C۶۵-C۶۶  bonds have this order: R- Cl> R- Br> RF

کلیدواژه ها:

Oxymetazoline ، Nano Carrier ، Fullerene ، Hartree- Fock