DFT Study of nedaplatin drug supported on silica surfaces

E. NOSEDA GRAU; G. ROMAN; A. DÍAZ COMPAÑY; G. BRIZUELA; A. JUAN; S. SIMONETTI

Pisa

Conferencia; International Conference on Applied Surface Science; 2019

An important application of nanotechnology is in drug delivery in particular, the targeted delivery of drugs. A proper understanding of adsorption behavior of drugs into the carriers is vital for develop nanoscale drug delivery vehicles. The interaction of nedaplatin drug with hydrated, dehydrated and trimetilsilane (C3H10Si) -TMCS functionalized- silica surfaces have been investigated. By performing DFT calculations using the Vienna Ab-initio Simulation Package (VASP), it is found that silica surface prevents drug degradation allowing the chemical attachment without any impact on the drug structure itself. The dehydrated silica is an efficient carrier for nedaplatin drug due to the obtained appreciable adsorption energy (ΔE = -9.07 eV); whereas this drug weakly interacts with TMCS functionalized- silica (ΔE = -0.62 eV) and moderate adsorbs on hydrated silica (ΔE = -2.62 eV). The stabilization of the drug is mainly governed by hydrogen bonding interactions on hydrated and TMCS fuctionalized- surfaces, and additional charge?s exchange on dehydrated silica. The differences on the adsorption strength could be used in future studies to control the release of the drug: fast (trimethylsilane-fuctionalized silica), intermediate (hydrated silica) or slow (dehydrated silica) 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.