In vitro and in silico evaluation of anticancer activity of N,N-dimethylaminomethylferrocene

Abstract

The aim of this study was to examine the interaction of DNA with the ligand N,N-dimethylaminomethylferrocene (NDF) in buffer phosphate solution (pH = 7.2) by electronic spectroscopy, electrochemical and molecular docking technics. The electrochemical results showed that the binding constant and free binding energy of the adduct DNA-NDF is equal to 1.48×10^-4 and -23,81 KJ.mol^-1 respectively. These results were in good agreement with those obtained from electronic spectroscopie assays; furthermore the interaction was also confirmed by the low value of diffusion coefficient of the bounded ligand 1.83×10^-8 cm².s^-1 as compared to the free ligand 2.13×10^-8 cm².s^-1. In addition the in silico study by molecular docking confirms the obtained in vitro results. Molecular docking further indicated that the ligand is binds to DNA via a hydrogen bond between its nitrogen atom and the oxygen number 4 of the deoxyadenine of the DNA B-chain.