Roya Ahmadi
Department of Chemistry, Faculty of Basic Sciences, Islamic Azad University, Yadegar Emam Khomeini Branch, Tehran,Iran.
[ 1 ] - 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 le...
[ 2 ] - Fullerene effect on chemical properties of antihypertensive clonidine in water phase
Purpose: Today considerable advances have been achieved in application of nano-particles. Fullerene is one of the artificial forms of carbon element. Long life cycle of medicines in the human body is a success factor in delivery of medicine to the specific place. Lots of nanoparticles are being developed in this field and from a medical point of view, achieving such goals is vital. Th...
[ 3 ] - Computational study of the fullerene effects on the properties of 16 different drugs: A review
In this study, the influence of fullerene junction on the chemical features of 16 different drugs including Captopril, Clonidine, Methyldopa, Naphazoline, Oxymetazoline, Tetrahydrozoline, Xylometazoline, Tolazoline, Clemastine, Procyclidine, Tyramine, Nicotine, Dextroamphetamine, Fluoxetine, Metoprolol and Enalapril was investigated computationally. For this purpose, the mentioned drugs were pl...
[ 4 ] - Study of thermodynamic parameters of (TATB) and its fullerene derivatives with different number of Carbon (C20, C24, C60), in different conditions of temperature, using density functional theory
In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of fullerene with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, thermodynamic parameters of TATB with foregoing nanostructures, in wide of temperature, between 300-400 ºK were computed. To this purpo...
[ 5 ] - The usage comparison of occupancy parameters, gap band energy, ΔNmax at Xylometazoline medicine ratio its medical conveyer nano
For analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-C7 X2 (XY) and C60– xylometozolin-C65-X2 (FXY), first got energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) by using NBO analyze in Gaussian 03 software. Then, occupancy parameter, g...
[ 6 ] - Effect of B12N12 junction on the energetic and chemical features of PATO: A density functional theory investigation
In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B12N12 was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B12N12 via carbon and nitrogen atoms of triazole ring to the Born atom of B12N12 (I and II-isomers). Thermo...
[ 7 ] - Adsorption of melphalan anticancer drug on the surface of fullerene (C24): a comprehensive DFT study
Objective (s): The present study aimed to assess the adsorption of fullerene C24 with Melphalan anticancer agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level.Materials and Methods: Initially, the structures of Melphalan and fullerene complexes were optimized in four configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, som...
[ 8 ] - Binuclear Nickel(II) Complex Containing 6-Methyl-2,2'-bipyridine and Chloride Ligands: Synthesis, Characterization, Thermal Analyses, and Crystal Structure Determination
A new binuclear complex of [{NiCl(6-mbipy)}2(μ-Cl)2] (1) was prepared from the reaction of NiCl2.6H2O and 6-methyl-2,2'-bipyridine (6-mbipy) in a mixture of methanol and acetonitrile. Suitable crystals of 1 for X-ray diffraction measurement were obtained by slow evaporation of the resulted green solution at room ...
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