Theoretical study of nedaplatin drug supported on silica

E. NOSEDA GRAU; G. ROMAN; A. DIAZ COMPAÑY; S. SIMONETTI

Conferencia; International Conference On Phosphorus, Boron And Silicon; 2018

One of the important applications of nanotechnology is in drug delivery in particular, the targeted delivery of drugs. A proper understanding of adsorption behavior of drug molecules into the carrier is vital for develop nanoscale drug delivery vehicles. In this work, the interaction of nedaplatin drug with hydrated, deshydrated and TMCS functionalized- silica surfaces have been investigated.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 the drug: fast, intermediate or slow delivery according the optimization dosing and the delivery schedule, developing targeting systems based on silica material for the potential pharmacological controlled delivery of nedaplatin drug.