B₃₆ bowl-like structure as nanocarrier for sulfonamides: a theoretical study

Density functional theory method used to investigate the interaction of the simplest sulfonamide with the B₃₆ nanocluster. The obtained results indicate that although sulfonamide weakly interacts with convex and concave sides of the nanocluster, the B atom at the edge of B₃₆ nanocluster is favorable position for adsorbing. The interactions have been also studied in terms of natural bond order charges analysis. The electronic properties of the nanocluster are significantly altered once the sulfonamide molecule is adsorbed. Thus, the energy gap between HOMO and LUMO orbitals is reduced which could be applied as a chemical signal. Moreover, the relative high dipole moments obtained for B₃₆/sulfonamide configurations suggest that these structures could be solubilized or dispersed in polar mediums like water. According to the results obtained, the B₃₆ nanostructure could be a potential carrier for delivering sulfonamides in nanomedicine applications. Graphic abstract: