Spectroscopic, Electrochemical, and In Silico Characterization of Complex Formed between 2-Ferrocenylbenzoic Acid and DNA

Abstract

We present the synthesis of 2-ferrocenylbenzoic acid (FcOH) and its electrochemical and spectroscopic characterization. FcOH was characterized for interaction with DNA using theoretical and experimental methods. UV-visible spectroscopy and cyclic voltammeter (CV) were used for the experimental account of FcOH-DNA complex. The experimental results showed that the FcOH interacts by electrostatic mode. The binding constant (Kb) and Gibbs free energy (ΔG) for the FcOH-DNA complex have been estimated as 5.3 × 104 M−1 and −6.44 kcal/mol, respectively. The theoretical DNA binding of FcOH was studied with AutoDock molecular docking software. The docking studies yield good approximation with experimental data and explain the sites of binding.