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In recent years, nanomaterial-based drug delivery carriers have become some of the most attractive to be studied. The purpose of this study is to investigate the interaction of C60 fullerene, carbon nanotube and graphene having porphyrin-like FeN4 clusters with a non-steroidal anti-inflammatory drug (ibuprofen) by means of the density functional theory. Results showed that the graphene with FeN4 clusters could remarkably increase the tendency of graphene for adsorption of ibuprofen drug. Also, our ultraviolet–visible results show that the electronic spectra of the complexes exhibit a blue shift toward lower wavelengths (higher energies). It was found that Ibp/FeN4-graphene had high chemical reactivity, which was important for binding of the drug onto the target site. In order to go further and gain insight into the binding features of considered systems with ibuprofen drug, the Atoms in Molecules analysis was performed. Our results determine the electrostatic features of the Ibp/FeN4-graphene bonding. Consequently, the results demonstrated that the FeN4-graphene could be used as potential carriers for the delivery of ibuprofen drug. [ABSTRACT FROM AUTHOR]