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Ab initio and Density Functional Theory Study on Ionization of Anticancer Drug Imatinib in Aqueous Solution at 298.15 K

Authors: 

Farhoush KIANI*, Tahereh VALIZADEH, Fardad KOOHYAR*

Source title: 
Latin American Journal of Pharmacy, 38 (8): 1630-1635, 2019 (ISI)
Academic year of acceptance: 
2019-2020
Abstract: 

One of the most important physicochemical properties of small molecules and macromolecules is the dissociation constant for acidic or basic groups, generally expressed as the pKa of each group. In this paper, pKa values of the imatinib (anticancer drug) were calculated in aqueous solution at T = 298.15 K. We used ab initio and density functional theory (DFT) methods with the B3LYP 6-31 + G(d) functional and basis sets as well as polarizable continuum solvation model (PCM) to include the effect of water molecules as a solvent. Tomasi’s method was applied to analyze the formation of intermolecular hydrogen bonds between the existent species and water molecules. It was shown that theoretically calculated pKa values are in good agreement with the existing experimental pKa values which can be determined by potentiometric titration and UV-visible spectrophotometric methods.