Etude de l'interaction de la doxorubicine avec les ions métalliques Cu(II) et Fe(II) par DFT/CAM-B3LYP

Abstract

The interaction between DOX and Cu(II) et Fe(II)ions was performed by molecular modeling at level DFT/CAM-B3LYP/6-311++g(d,p) in vacuum. The choice of the functional was carried out by comparison of the predicted geometrical parameters by CAM-B3LYP with those obtained previously by B3LYP. To preliminarily highlight the formation of the metal complexes the geometrical parameters of the bonds and the Mulliken charges of the free DOX atoms were compared with those of the formed complexes respectively. In the FTIR spectra of the complexes, changes in band frequencies and intensities were observed which is in favor of the formation of new species. For further information on the interaction between DOX and metal ions, NBO and QTAIM analyses were used.