Solubility and thermodynamic functions of deferasirox in different solvents

Boroujeni, Hadi Chahiyan; Gharib, Farrokh

doi:10.1016/j.molliq.2016.03.044

Cited by 13 publications

(3 citation statements)

References 30 publications

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“…An important reason for such results may be the difference in the wavelength used for spectrophotometric drug quantification as the exact wavelength, and the solvent type used for the calibration curve is not mentioned in the manuscript. The water solubility reported in this work is 0.00373 mg/mL at 25 °C . In our work, the water solubility of this drug is measured to be 0.04 mg/mL at room temperature, which is close to the previously reported DFX aqueous solubility of 0.038 mg/mL at 37 °C…”

Section: Results and Discussionsupporting

confidence: 89%

“…Up to now, the solubility of DFX in some monosolvents including methanol, ethanol, 1-propanol, 2-propanol, 1-butanol, acetonitrile, 1,4-dioxane and DMSO, and a binary system of methanol + water has been reported . In order to extend the database on its solubility profile, the aim of this work is to investigate the experimental solubility of this drug in various binary solvent mixtures at 298.2 K.…”

Section: Introductionmentioning

confidence: 99%

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Experimental Solubility and Density Functional Theory Studies of Deferasirox in Binary Solvent Mixtures: Performance of Polarizable Continuum Model and Jouyban–Acree Model

et al. 2019

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The molecular structure of deferasirox (DFX) was fully optimized using a hybrid functional B3LYP and 6-311++G** basis set algorithm in Gaussian 09 software. A polarizable continuum model (PCM) was employed as a density functional theory (DFT) method to investigate the solvent effect on DFX solubility in seven different binary solvent mixtures. The polarizable continuum model (PCM) and United Atom for Hartee–Fock (UAHF) radii were used to investigate drug solubility in various mass fractions of binary solvent mixtures. The free energies of solvation (ΔG sol) in kJ/mol, total electrostatic energy (kJ/mol), dipole moment (μ) in Debye, total Gibbs free energy of solvation (kJ/mol), and dielectric constant (ε) of DFX in binary solvent mixtures were computed. The results were used to explain the experimental drug solubility behavior in the studied systems at 298.2 K. It was noted that the DFT/PCM provides good approximation for solubility in pure solvents; however, due to solvent–solvent interaction, it might be more complex to predict drug solubility as a function of solvent ratios in binary systems. Yet, the experimental solubility data were in great agreement with the solubility values predicted using the Jouyban–Acree model. The mean relative deviation (MRD) of the calculated data and experimental data were compared.

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Section: Results and Discussionsupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Experimental Solubility and Density Functional Theory Studies of Deferasirox in Binary Solvent Mixtures: Performance of Polarizable Continuum Model and Jouyban–Acree Model

et al. 2019

View full text Add to dashboard Cite

show abstract

“…[20][21][22] DFX is also used in salvage therapy for patients with progressive rhinocerebral mucormycosis. 23 Commercial DFX exhibits poor solubility and slow dissolution rate in water, 24,25 which are major limitations in achieving adequate oral bioavailability for a large percentage of drug compounds in drug development nowadays. Hence, developing various solid forms of DFX and screening them for drug formulation have great signicance.…”

Section: Introductionmentioning

confidence: 99%