Voltametric and molecular docking investigations of ferrocenylmethylaniline and its N-acetylated derivative interacting with DNA
Original scientific paper
DOI:
https://doi.org/10.5599/jese.2061Keywords:
Ferrocene derivatives, DNA minor groove binding, binding site size, binding free energy, docking simulationsAbstract
N-ferrocenylmethylaniline (FA) and its N-acetylated derivative (NFA) have been synthesized and fully characterized by various physicochemical techniques such as 1H and 13C NMR spectroscopy. Interactions of FA and NFA with chicken blood DNA were studied by cyclic voltammetry (CV) and molecular docking (MD). The obtained results suggest that both FA and NFA bind strongly via electrostatic interactions to the minor groove of double helix DNA. These electrostatic interactions were evidenced by the findings like a negative formal potential shift in CV and ionic strength effect. The results further show that the binding constants and free binding energies obtained by MD analysis are roughly matched to those obtained from CV. Furthermore, the binding site size was evaluated from voltammetric data.
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Direction Générale de la Recherche Scientifique et du Développement Technologique
Grant numbers B00L01UN390120150001