Density functional theory based-study of nedaplatin adsorption on B - cristobalite (001) surface

E. NOSEDA GRAU; G. ROMAN; A. JUAN; S. SIMONETTI

Nueva Zelanda

Conferencia; 9th International Conference on Advanced Materials and Nanotechnology, Wellington; 2019

Vienna Ab-initio Simulation Package (VASP)1 applying Grimme´s ?D2 correction were performed to elucidate the drug-silica interactions and the host properties that control nedaplatin drug adsorption on β-cristobalite (001) surface: hydrated, deshydrated and modified using a trimethylsilane (TMS) silane. By performing DFT calculations it is found that silica surface prevents drug degradation allowing the chemical attachment without any impact on the drug molecule itself. The deshydrated silica is an efficient carrier for nedaplatin drug due to the obtained appreciable adsorption energies; whereas this drug weakly interacts with TMCS functionalized- silica and moderate adsorbs on hydrated silica. Calculations showed that the interaction between nedaplatin and silica is accompanied with charge transfer. The stabilization of the drug is mainly governed by hydrogen bonding interactions on hydrated and TMCS fuctionalized- surfaces but also electrostatic interactions on deshydrated silica. These differences on the adsorption strength could be applied in the future to control the release of nedaplatin drug.