GRAPHEN-PHENYL-NH2 AS NANOCARRIER: A DENSITY FUNCTIONAL THEORY STUDY

Abstract

Recently, graphene and modified graphene as one of the most suitable and the most important carbon nanomaterials have been introduced for drug delivery. In this paper, we have studied the binding characteristics of the EDC-NHS cross-linking process of graphene-phenyl-NH2 and 5-aminolevulinic acid (ALA) drug in both gas and solvent phases by density functional theory calculations. For describing binding properties and reaction nature between graphene-ghenyl-NH2 and ALA drug, quantum molecular descriptors, topological analysis, natural bond orbital analysis, analysis of the bond order, the density of states, and analysis bond length was investigated in solvent and gas phases. Due to the results, the complex of the graphene-phenyl-NH2 @ALA turns to absorb more electrons in water solvent than gas phase. Furthermore, the binding of graphene-phenyl-NH2 and ALA is mainly based on covalent interactions, and bond order of graphene-phenyl-NH2 @ALA complex is one in solvent and gas phases. The praphene-phenylNH2 @ALA complex has displayed a meaningful improvement of electronic and structural properties. Therefore, it represented that praphene-phenyl-NH2 being combined with the ALA drug is appropriate for use in drug delivery.