Akademik Veri Yönetim Sistemi
Measurement: Journal of the International Measurement Confederation, cilt.255, 2025 (SCI-Expanded)
The interaction between the antifungal agent ketoconazole (KA) and calf thymus double-stranded DNA (ctDNA) was explored on a disposable pencil graphite electrode via cyclic voltammetry (CV), differential pulse voltammetry (DPV), density functional theory (DFT), and molecular docking. The formation of the KA-DNA complex was evaluated by measuring the changes in the oxidation peaks of KA at two pH values (pH 4.8 and 7.4) to determine the kinetic parameters (diffusion coefficient, heterogeneous rate constant, and electrode surface concentration) via scan rate studies in the absence and presence of 30 ppm ctDNA. The influence of varying ctDNA concentrations, incubation time, salt concentration, and temperature on the KA-DNA interaction was examined by employing DPV. The binding constant, standard Gibbs free energy (24.15 and 27.81 kJ/mol at 298 K), standard enthalpy change (32.46 and 58.24 kJ/mol), and entropy change (0.18956 and 0.28791 kJ/mol) were determined to examine the binding type for the KA-DNA complex. The binding constants for the KA-DNA complex were calculated as 1.71 × 104 and 7.48 × 104 L/mol at pH 4.8 and 7.4, respectively. DFT was employed to ascertain the optimal geometrical configuration for KA in solution (water) and loaded for molecular docking to monitor the formation of the KA-DNA complex. The interaction regions in the molecular structure were predicted via the application of Fukui functions and second-order perturbation theory. Determined thermodynamic parameters, along with the DFT and molecular docking evaluations, suggested that KA and DNA interact in an intercalation mode via carbon-hydrogen bonds, hydrophobic, and van der Waals interactions.