Cyclic Voltammetry and Molecular Docking Study of the Interactions of Two Derivatives of 5-fluorouracil with DNA

Two derivatives of 5-fluorouracil (5-FU) with similar structure were synthesised, and their interactions with calf thymus-DNA (CT-DNA) have been studied using cyclic voltammetry (CV) at a DNA-modified gold electrode. The variations in the cyclic voltammetric behaviour of different concentrations of drugs with CT-DNA have been investigated. Molecular docking was used to predict the modes of interactions of the drugs with DNA. The molecular docking results indicated that the modes of interactions between two drugs and DNA helix can be considered as groove binding. To measure the binding ability of the two drugs with DNA, binding constants (K) were calculated from voltammetric data, i.e., and the binding free energies of the two drugs with DNA were calculated using the AMBER software package. For the binding strength, the computational results complemented the experimental results