Theoretical study of interaction between aspirine drug and Al-soped graphene nanostructure toward designing of suitable nanocarrier for drug delivery

Background: In recent years, the unique physical and chemical properties of carbon nanostructures has led to many advancements in various fields, including chemistry and pharmaceuticals. Graphene is one of the carbon nanostructures which have attracted significant attention from researchers in adsorption and release of various drugs. Due to the high surface area of graphene, it can be used as a biological carrier in drug delivery. In this study, the interaction of aspirin with a graphene sheet doped with aluminum (graphene-aluminum) and possibility of stable complex formation between them were investigated using the theoretical study. Materials and methods: The performance of carbon nanostructures for adsorption of aspirin on graphene-aluminum was evaluated using quantum computation. The calculations were performed using density functional theory modified with dispersion forces (DFT-D) and basic functions by using of ORCA software. Results: Adsorption energy and electronic structure of aspirin /graphene-aluminum system were calculated. The measured adsorption energy and bond distance were −53.08 (kcal/mol) and 1.888 Å, respectively. The distribution of electron charge also indicated the continuity of electron clouds between drugs and nanostructure. Conclusion: The results showed that a strong bond formed between aspirin and graphene-aluminum and the complex formed in the aqueous medium was thermodynamically stable. Regarding the possibility of stable complex formation, graphene-aluminum was expected to be suitable nanocarier for delivery of aspirin to target cells.