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 1.48×10-4and -23,81 KJ.mol-1respectively. 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 ligand1.83×10-8cm2.s-1as compared to the free ligand 2.13×10-8cm2.s-1. In addition the in silico study by molecular docking confirms the obtained in vitroresults. Molecular docking further indicated that the ligand is binds to DNA via a hydrogen bond betweenitsnitrogen atom and the oxygen number 4 of the deoxyadenine of the DNA B-chain