Determination of the binding parameters of the adduct 3-Nitrophenylferrocene-DNA using cyclic voltametry, electronic spectroscopy and molecular docking simulation

Abstract

Binding parameters of the interaction of 3-Nitrophenylferrocene (3FcNO₂) with DNA, has been measured by cyclic voltametry (CV) and electronic spectroscopy (Uv-Vis). The obtained results were validated by molecular docking (MD) using AutoDock Tools software. CV results further indicated that 3FcNO₂ interact to DNA by hydrogen bonding with binding constant and binding free energy values equal to 7.59×10⁴ M⁻¹ and −27.85 KJ.mol^-1 respectively. These values were in a good agreement with those obtained from Uv-Vis measurements. The diffusion coefficient values of the free and bounded 3FcNO2 with DNA obtained from CV experiments were respectively equal to 9.71×10^-8 and 4.33×10^-9, this finding further confirm the formation of 3FcNO₂-DNA adduct. Binding parameters were also estimated by MD, the obtained values were identical to experimental results.