Development of the electrochemical, spectroscopic and molecular docking approaches toward the investigation of interaction between DNA and anti-leukemic drug azacytidine

•The first study about azacytidine-dsDNA interaction using different techniques.•Binding constant and thermodynamic profile of the binding event is evaluated.•The binding constant values are calculated as 2.420 × 104 and 3.266 × 104 M−1 at 25 °C.•Molecular docking suggested that azacytidine-dsDNA interaction is groove binding. This study examines the interaction between pyrimidine nucleoside analogue azacytidine, an anti-leukemic drug, and DNA by employing electrochemical, UV–vis spectroscopy, fluorescence spectroscopy and molecular docking techniques. In the electrochemical technique, azacytidine and dsDNA interaction was investigated in two different ways: (1) in solution and (2) with a biosensor using differential pulse voltammetry (DPV) at a glassy carbon electrode. The interaction between azacytidine and dsDNA at increasing interaction times was investigated in line with the changes in adenine and guanine oxidation signals. In addition, interaction studies of polyguanine-azacytidine and polyadenine-azacytidine were performed with DPV. The binding constant values were calculated as 2.420 × 104 M−1 and 3.266 × 104 M−1 at 25 °C using UV and fluorescence spectroscopy, respectively. In conclusion, based on electrochemical and spectroscopic methods as well as molecular docking studies, it was predicted that azacytidine can bind to dsDNA via groove binding.