Theoretical study of thiol-silica-cisplatin interactions

A. DIAZ COMPAÑY; S. SIMONETTI

Cesme Izmir

Simposio; 1st International Porous and Powder Materials Symposium and Exhibition, PPM 2013; 2013

PPM 2013

The present study contributes to the investigation in relation to guest-host interactions between the chemotherapeutic agent cisplatin and a functionalized silica matrix, in order to improve and find new materials such as drug delivery carriers. The adsorption of cisplatin and its complexes, cis-[PtCl(NH3)2]+ and cis-[Pt(NH3)2]2+, on a SH functionalized SiO2(111) surface has been studied by the Atom Superposition and Electron Delocalization method. The adiabatic energy curves for the adsorption of the drug and its products on the delivery system were considered. The electronic structure and bonding analysis were also performed. The molecule and their complex are adsorbed on the functionalized surface resulting in a major absorption of the cis-[Pt(NH3)2]2+ complex. The molecule-surface interactions are formed via -SH group. The molecule/complexes-SH electrondonating effect plays an important role in the catalytic reaction. The more important drug-carrier interactions occur through the Cl-H bond for the adsorption of cis-[PtCl2(NH3)2] and cis-[PtCl(NH3)2]+, and through the Pt-S and Pt-H interactions for cis-[Pt(NH3)2]2+ adsorption. When the new interactions are formed, the functionalized carrier maintains their matrix properties while the molecule is the most affected after adsorption. The Pt atomic orbitals present the most important changes during adsorption.