Sahar Esfahani - Department of Chemistry, Buinzahra Branch, Islamic Azad University, Buinzahra, Iran.
Jafar Akbari - Department of Chemistry, Buinzahra Branch, Islamic Azad University, Buinzahra, Iran.
Somayeh Soleimani-Amiri - Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran.

Drug delivery insights were provided by performing density functional theory (DFT) calculations to investigate the adsorption of a non-steroidal anti-inflammatory drugs; ibuprofen (IBU), by an iron-doped silicon carbide (FSiC) graphene monolayer. In this regard, the single models of IBU, SiC, and FSiC were optimized to obtain their stabilized geometries and features, in which a remarkable achievement was found for the enhanced FSiC graphene monolayer towards the original SiC graphene monolayer for interacting with the IBU substance. Subsequently, the formation of interacting complex of IBU and each of SiC and FSiC graphene monolayers was investigated by re-optimizing the bimolecular models to obtain IBU@SiC and IBU@FSiC complexes with interaction energies of -۱.۴۴ kcal/mol and -۴۳.۱۴ kcal/mol, respectively. Additionally, a remarkable role of iron-doped region for managing the interactions between FSiC and IBU counterparts was found. The existence of O…Fe interaction in the formation IBU@FSiC complex was affirmed by the results of quantum theory of atoms in molecules (QTAIM) analyses. The electronic molecular orbitals results indicated a softer FSiC graphene monolayer than SiC graphene monolayer for a better participation in interactions with the IBU substance. Comparing the changes of density of states (DOS) diagrams and energy gap (GAP) distances of frontier molecular orbital levels from the single graphene monolayer to the complex state have been revealed an easier IBU detection by the FSiC than the SiC. As a final note, a suitability of IBU@FSiC complex formations was found for working as a proposed drug delivery platform upon further investigation in this field.

DFT, Drug delivery, Graphene Monolayer, Ibuprofen, Molecular Interaction