IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Computational simulation of a drug delivery system: cis-[PtCl2(NH3)2] / CN- SiO2(111)
Autor/es:
A. DIAZ COMPAÑY; S. SIMONETTI
Lugar:
Estambul
Reunión:
Congreso; 44th World Chemistry Congress-IUPAC 2013; 2013
Institución organizadora:
IUPAC
Resumen:
There have been dramatic developments in the studies on surface functionalization of mesoporous materials. In the practical reaction, their characteristics could have a great effect on the results of catalytic behaviour as drug delivery systems. In order to find new materials such as chemotherapeutic agent carriers, the adsorption of the drug cisplatin and its complexes, cis-[PtCl(NH3)2]+ and cis-[Pt(NH3)2]2+, on a -CN functionalized SiO2(111) surface has been studied by the Atom Superposition and Electron Delocalization method.
The cisplatin molecule are adsorbed on the functionalized surface resulting in a major absorption of the cis-[Pt(NH3)2]2+ complex. The molecule-surface interactions are strengthening due to the incorporation of the -CN silane group. The most important bonds occur through Pt-C, Pt-N and Pt-Si interactions. The functionalized carrier maintains their matrix properties after adsorption. The remarkable properties may be attributed to the small electronic structure changes in the Si-CN groups caused by the interaction with neighboring cisplatin molecules and the enhancement in Pt-bonding interactions due to the surface incorporation of the cyano groups.