Modeling of CN-functionalized silica as vehicle for delivery of the chemotherapeutic agent: cisplatin

Abstract

The adsorption of 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 adiabatic energy curves for the adsorption of the drug and its complexes on the delivery system were considered. Electronic structure and bonding analyses were also performed. The molecules are adsorbed on the functionalized surface resulting in a major absorption of the cis-[Pt(NH3)2]2+ complex. The molecule–surface interactions are strengthened due to the incorporation of the CN silane group. The most important bonds occur through Pt–C, Pt–N and Pt–Si interactions. Despite the new interactions, the functionalized carrier maintains its 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 CN silane groups.