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

The aim of this stydy 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 addauct 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 ist nitrogen atom and the oxygen number 4 of the deoxyadenine of the DNA B-chain.