Izvorni znanstveni članak
https://doi.org/10.5599/jese.2061
Voltametric and molecular docking investigations of ferrocenylmethylaniline and its N-acetylated derivative interacting with DNA
Asma Yahiaoui
orcid.org/0009-0004-1641-7254
; University of El Oued, Chemistry Department, VTRS Laboratory, B.P.789, 39000, El Oued
Nabil Benyza
; University of Khenchela, laboratory of sensors, instrumentations and process, 40000, Khenchela
Amel Messai
orcid.org/0000-0002-5862-1905
; University of Khenchela, laboratory of sensors, instrumentations and process, 40000, Khenchela
Touhami Lanez
orcid.org/0000-0002-3978-7635
; University of El Oued, Chemistry Department, VTRS Laboratory, B.P.789, 39000, El Oued
Elhafnaoui Lanez
; University of El Oued, Chemistry Department, VTRS Laboratory, B.P.789, 39000, El Oued
Sažetak
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.
Ključne riječi
Ferrocene derivatives; DNA minor groove binding; binding site size; binding free energy; docking simulations
Hrčak ID:
315903
URI
Datum izdavanja:
9.4.2024.
Posjeta: 457 *