A Molecular Dynamics Study of the Interaction Between Graphene as a Carrier and Gemcitabine as a Chemotherapy.

Abstract

Drug delivery is the technique or method of administering a pharmaceutical compound to earn a more satisfactory therapeutic impact for human diseases. Based on the good characteristics (high surface area, high capacity for loading a drug and high biological compatibility and degradability) of the graphene nanoparticles, they are widely used in medicine, particularly drug delivery. Hence, in this research, a two-dimensional graphene sheet as a nanocarrier and Gemcitabine (GEM) as chemotherapy have been used to form a (graphene/GEM) system. Moreover, the interactions between the nanocarrier and GEM molecule were explored via Molecular Dynamics (MD) simulation. To investigate the interaction between GEM and graphene, the dynamics of GEM molecule, radial distribution function (RDF), root mean square deviation (RMSD), radius of gyration (Rg), and solvent-accessible surface area (SASA) parameters are analyzed. Results indicate that GEM on the graphene has a more stable structure in comparison with the free GEM molecule. Therefore, the graphene/GEM system can be considered a useful therapeutic system for cancer treatment with minimum side effects.

Keywords

• Drug delivery system, MD simulation, Chemotherapy drug, Graphene nanoparticle, Gemcitabine.