B₁₂N₁₂ structures (pristine, isomer and doped with carbon) for drug delivery: the case of the acetylsalicylic acid

Abstract The analysis of three boron-nitrogen materials has been developed with the aim of applying them in a biological way, i.e., as drug transporters. B 12 N 12 cage-like was considered as a base nanostructure, in order to study this type of applications. In this paper we investigate the possible application of the pristine, an isomer containing homonuclear bonds (HB) and the structure doped with a carbon atom, as a drug delivery system for acetylsalicylic acid (ASA) with an anticancer approach, based on theoretical calculations of the density functional (HSEh1PBE/6-311g(d, p)). The electronic and structural properties of complexes formed by AAS with boron nitride nanomaterials (B 12 N 12 , B 12 N 12 -I-HB, B 12 N 11 -C) were obtained. The results of the analysis (gas phase) indicate that ASA interacts weakly with the proposed structures, being located in the range of physisorption and chemisorption, respectively. The adsorption energies range from Ead = −0.54, −0.72 and −1.06 eV, respectively. We observed that the best material for this application is the B 12 N 12- I-HB-AAS isomer, its chemisorption-type interaction favoring the transport of acetylsalicylic acid. The gap energy (LHgap) indicates semiconductor behavior for all complexes. The value of the dipole moment indicates the solubility of the complex in aqueous media. The behavior of the complexes in aqueous medium was evaluated, indicating that the solubility of the complex is favored.