Payload delivery of anticancer drug Tegafur with the assistance of graphene oxide nanosheet during biomembrane penetration: Molecular dynamics simulation survey

Abstract

It is known that the interaction of drug molecules with biomembranes affects their pharmacokinetic parameters. Biological membranes as physical barrier limit diffusion of different types of molecules across the membranes. For that, the drug delivery systems (DDS) are used to increase drug membrane permeability. In this work, the molecular dynamics (MD) simulation is performed to evaluate the mechanism of graphene oxide nanosheet (GO) as Tegafur (TG) drug delivery cargo across the cell membrane. MD simulation shows the spontaneously attraction of GO to the cell membrane during the initial time of simulation. It is found that the complete parallel orientation of nanosheet and further partially its insertion into the membrane is facilitated by increasing the hydrogen bonds (HBs) formation between the oxygen-containing groups of GO and lipid bilayer throughout the simulation trajectory. Molecular dynamics simulation reveals slow release of TG drug molecules from the graphene oxide nanosheet surface near the cell membrane, which highlights the efficiency of GO as a good carrier for the controlled release of Tegafur drug. This study reinforces the consideration of graphene oxide nanosheet for delivering an elevated therapeutic dose directly on the cancer cell target in biomedical applications.