Study of Materials for Drugs Delivery: cis -[PtCl 2 (NH 3 ) 2 ] Hydrolysis on Functionalized SiO 2 (100) Surfaces

Abstract

The hydrolysis of the cis -platin drug on a SiO 2 (100) hydrated surface was investigated by computational modeling. The cis platin molecule presents weak interactions with the neighbouring OH groups of the hydrated surface. The cis platin hydrolysis is not favourable on the SiO 2 (100) surface. Consequently, the adsorption properties of SiO 2 (100) are improved considering the surface's modification with K, Mg, or NH 2 functional species. In general, the system is more stable and the molecule-surface distance is reduced when cis platin is adsorbed on the promoted surfaces. The hydrolysis is a favourable process on the SiO 2 (100) functionalized surfaces. The cis platin hydrolysis is most favoured when the surface is functionalized with the NH 2 specie. The electron density exchange plays a main role in the adsorption process. cis -[PtCl 2 (NH 3 ) 2 ] and cis -[PtCl(NH 3 ) 2 ] + are adsorbed on the functionalized surface via Cl–N and Cl–Si interactions, while the cis -[Pt(NH 3 ) 2 ] 2+ complex is adsorbed through Pt–O, Pt–Si, and Pt–H interactions. After adsorption, the strength of the N–Si, Si–O, and N–H superficial bonds of the functionalized SiO 2 (100) changes favouring the interaction between the molecule and their complexes with the surface.