Levaquin drug complexing property towards platinum and palladium metal ions: Thermodynamic studies in aqueous solutions

• Published in: Journal of molecular liquids Vol. 253; pp. 178 - 187
• Main Authors: Fazary, Ahmed E., Bani-Fwaz, Mutasem Z., Fawy, Khaled F., Abd-Rabboh, Hisham S.M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2018
• Subjects: Cyclic voltammetry; DFT calculations; Levaquin; Potentiometry; Stability constants; UV–visible spectroscopy; Cyclic voltammetry; Levaquin; Stability constants; Potentiometry; UV–visible spectroscopy; DFT calculations
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2018.01.036

The experimental protonation and complex formation equilibrium constants of levaquin (LFX) with platinum(II) and palladium(II) metal ions have been investigated at 310.15K in water solutions at ionic strength of I=0.16mol·dm−3 NaNO3 using pH-potentiometric and cyclic voltammetry techniques, and by means of Hyperquad 2008 estimation model program. Also, the dissociation constants of LFX and the equilibrium constants of its binary complexes with the studied platinum(II) and palladium(II) metal ions in I=0.16mol·dm−3 NaNO3 water solutions were observed at different temperatures such as 298.15, 310.15, 318.15 and 328.15K. The theoretical calculations of overall protonation and stability constants of the metal ion-LFX complex species in aqueous solutions were predicted as the free energy change associated with the LFX protonation, and metal ion – LFX complex formation equilibria using ab initio and density function theory calculations by applying Gaussian 09 software molecular modeling. The determination of equilibrium constants were confirmed by the spectrophotometric method with the refinement by using the HypSpec program. The usage of the experimental potentiometry/spectrophotometry techniques and theoretical predictions provides a complete picture of the microscopic equilibria of the studied systems (metal ions -LFX). Precisely, this theoretically predications could be useful to control the most real protonation constants of levaquin ligand in which the binding sites changes due to the ligand protonation/deprotonation equilibria. Also, the complexing capacities of different platinum(II) and palladium(II) metal ions towards LFX in solutions were evaluated and discussed. From the determined experimental stability constants of different metal complex species, the concentration distribution diagrams of the various metal ions - LFX complex species in solutions were estimated using HySS 2009 software. [Display omitted] •Equilibrium constants of platinum/palladium-levaquin complexes were reported.•The speciation diagrams for each complex system in solutions were estimated.•Experimental data was supported by DFT quantum chemical calculations.•The formation of different metal complex species was spontaneous and exothermic.•The UV–visible and electrochemical behavior of levaquin complex metals were studied.