Computational Modeling of Drug Delivery System Based on MOF-5 Metal- Organic Framework /Graphene Oxide Nanohybrid

In the present work, the designed MOF-5 metal-organic framework/graphene oxide (MOF-5/GO) nanocomposite is evaluated as a novel platform for efficient delivery of 5Fluorouracil (5FU) and Doxorubicin (DOX) anti-cancer drugs by molecular dynamics (MD) simulations. The details of the adsorption mechanism for 5FU and DOX drug molecules on MOF-5/GO are examined based on the total intermolecular interaction energy (Einter), the number of hydrogen bonds (HBs), the number of atomic contacts and radial distribution functions (RDF) analyses. Depending on their structure and size, different affinity of drugs to MOF-5/GO nanocomposite is found during time of simulation. The van der Waals interaction energy has been identified as the main responsible for drug loading on the nanocomposite. The geometric considerations reveal that the π-π interaction between aromatic rings of graphene oxide and benzene ring of drug molecules along HBs facilitate loading of the anti-cancer drugs on MOF-5/GO nanocomposite. Since the association of nanomaterials with natural polymers influences efficiency of drug delivery systems, the adsorption mechanism of DOX drug on the chitosan polymer-coated MOF-5/GO is also studied. Our simulation results highlight the application of MOF-5/GO nanocomposite as a promising candidate for efficient loading of drug molecules.