Cisplatin adsorption on a silica hydrated carrier

S. SIMONETTI; ANDRES DIAZ COMPAÑY

Conferencia; XXIII. International Conference on Coordination and Bioinorganic Chemistry; 2011

The adsorption of cisplatin on SiO2(111) hydrated surface was investigated by the Atom Superposition and Electron Delocalization method. Starting from the optimization of the adsorption geometries for the drug and its complexes, we were able to reproduce the main characteristics of the adsorption process that allow us to show a possible way for the molecule/fragments adsorption. We have also analyzed the nature of the drug-carrier bonding and the changes observed in the electronic structure upon adsorption. Except those molecular orbitals lying much lower in energy, the rest are modified showing the molecule-surface interaction. We have computed the new bonds by the Overlap Population curves. The new interactions are formed at expenses of the OH bonds of the hydrated surface. One of the major finding are the Cl-H interaction for cis-[PtCl2(NH3)2] and cis-[PtCl(NH3)2]+, and the Pt-O interaction for cis-[Pt(NH3)2]2+ adsorption. The Cl p orbitals and Pt s, p y d orbitals of the molecule and its complexes; and the H s orbital and, the s and p orbitals of the O atoms of the hydrated surface are the main orbital contribution to the formed new bonds.