Çözücü Polaritesinin Dimetridazolün moleküler özellikleri üzerindeki etkisi

Yıl 2022, , 740 - 747, 31.05.2022

Rebaz Omer , Lana Ahmed , Pelin Koparır , Jwameer Hama

https://doi.org/10.31202/ecjse.1000757

Öz

Abstract: Recently molecular activity of dimetridazole (DMZ) gained interested due to medical applications. In this study, a computational investigation of the solvent impact on solvation free energy, dipole moments, polarizability, hyper-polarizability and characteristic atomic properties; hardness and softness quality, chemical potential, electronegativity and electrophilicity have been accounted for DMZ. All forms of the calculation for both gas phase and solution phase used Becke 3-Parameter of Lee-Yang parr (B3LYP) theory with a 631++G basis set. Using the Solvation Model on Density (SMD), the effect of solvent polarity on solvation free energy, dipole moment, polarizability, hyper-polarizability and molecular properties were measured. The dipole moment of the DMZ was lower value in a gas phase comparative with solution phase. Furthermore, the electronegativity and chemical potential were increased from non-polar to polar solvents, while electrophilicity index was decreased. However, in case of chemical hardness & softness, the opposite relationship has been found. The results of this study contribute to an understanding of the molecular activity of DMZ, and stimulate its activity in solution phase.

Anahtar Kelimeler

Dimetrizol, Solvasyon modeli, Solventsiz enerji, Molekül polarize edilebilirliği.

Impact of Solvent Polarity on the molecular properties of Dimetridazole

Öz

Abstract: Recently molecular activity of dimetridazole (DMZ) gained interested due to medical applications. In this study, a computational investigation of the solvent impact on solvation free energy, dipole moments, polarizability, hyper-polarizability and characteristic atomic properties; hardness and softness quality, chemical potential, electronegativity and electrophilicity have been accounted for DMZ. All forms of the calculation for both gas phase and solution phase used Becke 3-Parameter of Lee-Yang parr (B3LYP) theory with a 631++G basis set. Using the Solvation Model on Density (SMD), the effect of solvent polarity on solvation free energy, dipole moment, polarizability, hyper-polarizability and molecular properties were measured. The dipole moment of the DMZ was lower value in a gas phase comparative with solution phase. Furthermore, the electronegativity and chemical potential were increased from non-polar to polar solvents, while electrophilicity index was decreased. However, in case of chemical hardness & softness, the opposite relationship has been found. The results of this study contribute to an understanding of the molecular activity of DMZ, and stimulate its activity in solution phase.
Keywords: Dimetrizole, Solvation model, Dipole moment, Solvent-free energy, Molecule polarizability.

Anahtar Kelimeler

Dimetrizole, Solvation model, Dipole moment, Solvent-free energy, Molecule polarizability.

Kaynakça

• Boechat N., Carvalho A. S., Salomão K., de Castro S. L., Araujo-Lima C. F., Mello F. V., Felzenszwalb I., Aiub C. A., Conde T. R. and Zamith H. P., "Studies of genotoxicity and mutagenicity of nitroimidazoles: demystifying this critical relationship with the nitro group", Memorias do Instituto Oswaldo Cruz, 2015, 110(4): 492-499.
• Posyniak A., Semeniuk S., Žmudzki J., Niedzielska J. and Biernacki B., "Residues of dimetridazole in eggs after treatment of laying hens", Veterinary Research Communications, 1996, 20(2): 167-174.
• Hobson-Frohock A. and Reader J. A., "Determination of dimetridazole residues in poultry tissues by high-performance liquid chromatography", Analyst, 1983, 108(1290): 1091-1095.
• Mallinson III E. T., Henry A. C. and Rowe L., "Determination of nitroimidazole metabolites in swine and turkey muscle by liquid chromatography", Journal of AOAC International, 1992, 75(5): 790-795.