A Study of the Interaction Between Graphene as a Nanocarrier and Gemcitabine as a Chemotherapy Using Molecular Dynamics Method


Drug delivery systems are new techniques used to administer traditional cancer drugs to improve their properties and earn more efficacy in treating cancer diseases. Traditional drugs confronted different challenges in blood vessels including low solubility, loss of drug activity in physiological conditions, poor biodistribution, and low capacity to target cancer tumors. Drug delivery systems have addressed these challenges to an extent. Based on the good characteristics of graphene nanosheet (e.g., high surface area, high drug loading capacity and high biocompatibility), they are widely utilized in nanomedicine field, particularly drug delivery systems. Hence, in this study, a two-dimensional graphene as a nanocarrier and Gemcitabine (GEM) as an anti-cancer drug have been used to form graphene/GEM system in a water-salt medium using Visualization Molecular Dynamics (VMD) and Packmol software. In addition, the interactions between the nanocarrier and GEM molecule were explored via Molecular Dynamic (MD) simulation.

Several MD parameters such as Root Mean Square Deviation (RMSD), Radius of gyration (Rg), Solvent Accessible Surface Area (SASA), Radial Distribution Function (RDF), and H-bonds were calculated to investigate the interaction between the atoms of the nanosheet and drug molecule and also the stability of graphene/GEM system. On one hand, the results of RDF and H-bonds analyses demonstrated the existence of interaction and formation of hydrogen bonding between the atoms of the nanosheet and drug molecule. On the other hand, the degree of compactness and rigidity of the graphene/GEM system was analyzed using Rg and SASA analysis. They revealed that the graphene/GEM system was mainly compacted and formed more rigid conformations during simulation. Finally, RMSD analysis proved that the graphene/GEM system has a high degree of stability because of the interaction between the atoms of the nanocarrier and drug molecule. The results of this study compared with the results of some related studies, and the comparison showed that the graphene/GEM system could be considered as a stable therapeutic system in physiological conditions for cancer treatment with minimum side effects.