Study of bendamustine anticancer drug in gaseous and in a few selected liquid solvents phases using functional density theory (DFT)
Journal Title: Eurasian Chemical Communications - Year 2019, Vol 1, Issue 0
Abstract
In this research, Bendamustine anticancer drug in main and excited states in gaseous phase and in water, ethanol and methanol solvent phases have studied, using DFT and at MPW1PW91/6-311++G(d, p) theoretical level. The molecules of solvent affected the equilibrium structure of species. The effects of solvents have studied by Polarized continuum model (PCM). The optimized structural parameters in gaseous and in water, ethanol and methanol solvent phases as frequency data, relative energy, dipole moment, the energy of highest occupied molecular orbital (HOMO), the energy of lowest unoccupied molecular orbital (LUMO), density functional graphs and gap energies have calculated. The results of theoretical computations confirm that the structure of drug, in both the main and the excited states, is more stable in liquid phase than in gaseous phase, and most stable in water. The computation results confirm that the drug stability increase by increasing in polarizability of solvent.
Authors and Affiliations
Mehri Deilam, Ashraf Sadat Ghasemi, Fereydoun Ashrafi
Keywords
Related Articles
- EP ID EP658134
- DOI 10.33945/SAMI/ECC.2019.6.5
- Views 160
- Downloads 0
Physico-chemical evaluation of a biocompatible microemulsion system containing IPM/Tween80/Isobutanol
A biocompatible microemulsion system comprising of isopropyl myristate (IPM) as oil, tween 80 as a non-ionic surfactant and isobuthanol as co-surfactant was studied experimentally at 298.15 K. The pseudo-ternary phase di...
Development of ultrasound-assisted emulsification microextraction for the determination of trace zinc and copper by flame atomic absorption spectrometry
In this work, we developed a method based on ultrasound-assisted emulsification microextraction (USAEME) for the determination of zinc and copper by flame atomic absorption spectrometry (FAAS). The method is based on the...
Preparation, characterization and Photo-inactivation of cellulose nanocrystals impregnated with meso-tetrakis(4-nitrophenyl)porphyrin
In this study, cellulose nanocrystals (CNC) was prepared and meso-tetrakis(4-nitrophenyl)porphyrin (TNPP) was immobilized on it. The product was identified by techniques of UV-Vis, fourier transform infrared (FT-IR), dif...
Partial purification and characterization of cresolase and catecholase activity of black mulberrys (Morus nigra)
Polyphenol oxidase from Black mulberrys was extracted and partially purified through (NH4)2SO4 precipitation, dialysis and ion exchange chromatography. P-cresol was the better substrate for cresolase activity with a Km (...
The use of topological indices to predict thermodynamic properties of amino acids derivatives
In the present investigation the applicability of various topological indices are tested for the QSPR study on 80 amino acids derivatives. Relationship between the Randic' (1X), Balaban (J), Szeged (Sz), Harary (H), Wien...