Spectral, electrochemical, and molecular docking evaluation of the interaction of the anti-hyperthyroid drug methimazole with DNA

Abstract

The interaction of native calf thymus DNA with the anti-hyperthyroid drug methimazole was investigated by different spectroscopic (UV-Vis spectrophotometry, spectroflourimetry, and circular dichroism), electrochemical (cyclic voltammetry and chronoamperometry) methods, and molecular docking calculations. The binding constant (Kb) obtained from the spectrophotometric method was 9.67 × 103 L mol−1, comparable with that of groove binding molecules. The binding mode was further investigated by following the competition between Hoechst 33258 and methimazole for DNA grooves by spectrofluorimetry. Consistent results were obtained from all experimental methods used in this study. Finally, theoretical calculations using the molecular docking method confirmed the experimental results.