Voltametric and molecular docking investigations of ferrocenylmethylaniline and its N-acetylated derivative interacting with DNA

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, their interactions with chicken blood DNA (CB-DNA) were studied by cyclic voltammetry (CV) and molecular docki...

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Bibliographic Details
Published in:Journal of electrochemical science and engineering 2024-04
Main Authors: Yahiaoui, Asma, Benyza, Nabil, Messai, Amel, Lanez, Touhami, Lanez, Elhafnaoui
Format: Article
Language:English
Subjects:
binding free energy
binding site size
DNA minor groove binding
docking simulations
Ferrocene derivatives
Online Access:Get full text
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Summary: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, their interactions with chicken blood DNA (CB-DNA) were studied by cyclic voltammetry (CV) and molecular docking (MD). The obtained results suggested 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 obtained binding constants and free binding energies by MD analysis are matched roughly to those obtained from CV. Furthermore, the binding site size was evaluated from voltametric data.
ISSN:1847-9286
1847-9286
DOI:10.5599/jese.2061