Computational study of SH-functionalized silica carrier for cisplatin delivery

S. SIMONETTI; A. DIAZ COMPAÑY

Conferencia; 4th International Conference on Drug Discovery and Therapy; 2012

The mesoporous materials becomes an active area of research because their exciting potential application in drug delivery. This work contributes to the investigation in relation to guest-host interactions between cisplatin and a SH-functionalized silica matrix in order to improve and find new materials such as drug carriers. The adsorption of cisplatin on a SH functionalized SiO2(111) surface was investigated by tight binding computational calculation. We were able to evaluate the simultaneous manifestation of true confinement and surface effects in this silica host for a drug. Starting from the optimization of the adsorption geometries for the drug and its complexes, we could reproduce the main characteristics of the adsorption process. We have also analyzed the nature of the drug-carrier bonding and the changes observed in the electronic structure upon adsorption. The silica-SH carrier showed catalytic properties. Except those molecular orbitals lying much lower in energy, the rest are modified showing the molecule-surface interaction. From the energy plots, the molecule and their complex are adsorbed on the functionalized surface resulting in a major absorption of the therapeutic cis-[Pt(NH3)2]2+ complex. The interactions are formed via the SH groups. It was found that the molecule/complex - SH electrondonating effect play an important role in the adsorption process. The drug-carrier interactions occur though the Cl-H interaction for the adsorption of cis-[PtCl2(NH3)2] and cis-[PtCl(NH3)2]+, and though 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 major changes are produced in Pt atomic orbitals.