The encapsulation of the gemcitabine anticancer drug into grapheme nest: a theoretical study

Abstract

The efficient transport of a drug molecule until its target cell constitutes a significant challenge for delivery processes. To achieve such objectives, solid nanocapsules that protect the immune system during the transport should be developed and controlled at the nanoscale level. From this point of view, nanostructures based on graphene sheets could present some promising properties due to their ultimate size and dimension. In this work, we present theoretical results using DFT calculations, dealing with a graphene-based delivery system. Indeed, we demonstrate the stability of the gemcitabine anticancer molecule when it is encapsulated into two concave graphene sheets organized as a nest. Quantum calculations showed that the most stable state is located inside the nest, which is then formed by two layers distanced 6 Å from each other. For all the optimized systems, we focused on the dependence of the interaction energy on the molecule displacements during its entrance in the graphene nest and its exit from it. We also analyzed their consequence on the local morphological and electronic charge properties. Graphical Abstract Adsorption energy (in eV) of gemcitabine drug during its encapsulation inside the nest of grapheneand its release from it.

Keywords: DFT calculations; Drug delivery; Gemcitabine; Graphene nest.