Study of Materials for Drugs Delivery: cis-[PtCl2(NH3)2] Hydrolysis on Functionalized SiO2(100) Surfaces

Abstract

The hydrolysis of the cis-platin drug on a SiO2(100) hydrated surface was investigated by computational modeling. The cisplatin molecule presents weak interactions with the neighbouring OH groups of the hydrated surface. The cisplatin hydrolysis is not favourable on the SiO2(100) surface. Consequently, the adsorption properties of SiO2(100) are improved considering the surface's modification with K, Mg, or NH2 functional species. In general, the system is more stable and the molecule-surface distance is reduced when cisplatin is adsorbed on the promoted surfaces. The hydrolysis is a favourable process on the SiO2(100) functionalized surfaces. The cisplatin hydrolysis is most favoured when the surface is functionalized with the NH2 specie. The electron density exchange plays a main role in the adsorption process. cis-[PtCl2(NH3)2] and cis-[PtCl(NH3)2]+ are adsorbed on the functionalized surface via Cl–N and Cl–Si interactions, while the cis-[Pt(NH3)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 SiO2(100) changes favouring the interaction between the molecule and their complexes with the surface.