(723g) Graphene Oxide Nanocarrier for Doxorubicin Anticancer Drug, a Molecular Dynamics Simulation Study

Graphene oxide (GO), a two-dimensional nanomaterial with unique nanostructure and properties, has been the subject of research for drug delivery in recent years. It is demonstrated that GO has potential to be used as a drug carrier for different types of anticancer drugs, such as doxorubicin (DOX), camptothecin (CPT), and paclitaxel (PTX). In this study, we used molecular dynamic (MD) simulation to investigate controlled loading of DOX on nanoscale GO and its release under various pH conditions for drug carrying and targeting applications. A GO sheet containing epoxy, carboxyl, and hydroxyl groups were put into a simulation box with DOX on the surface surrounded by water molecules. We used the NVT ensemble and ran a series of MD simulations for 10 ns (at various system pH levels) to allow the molecules to interact with each other and reach their equilibrium structure. We then performed a detailed analysis of the energetics of the drug/GO interactions to understand the process of DOX adsorption on the GO in an aqueous solution with different pH levels. Furthermore, the effects of GO functional groups on the adsorption characteristics of DOX was studied. The results of this study advanced the current state of knowledge regarding the molecular mechanisms of drug delivery and release using GO.