The adsorption property of Sumatriptan drug onto graphene oxide (GO) was studied using density functional theory (DFT) calculations. All possible initial positions of drug adsorption were considered to find out which one is energetically favorable. According to the achieved findings, the stronger interactions occurred between the positively polarized parts of the Sumatriptan (i.e. hydrogen atoms of the–OH and –NH parts) and negatively polarized oxygen atoms of the GO. The presence of non-covalent interactions of GO and Sumatriptan was confirmed based on the determined geometrical parameters, electronic structure analysis results, and adsorption energies. Different parameters such as frontier molecular orbital (FMO), natural bond orbital (NBO), dipole moment, and solation energy were investigated. Global indices such as hardness, softness, chemical potential, and electrophilicity of all systems were calculated and compared. The adsorption energy values were determined within the range of -8.39 to -10.59 kCal/mol (-1.87 to -5.67 BSSE corrected) in the water solvent for different adsorption geometries. The obtained results show that GO can act as a promising carrier/sensor for Sumatriptan drug in practical application.
