Abstract

Density functional theory (DFT) calculations were developed to analyze the interaction, electronic and structural properties of complexes formed by acetylsalicylic acid (ASA) and boron nitride nanomaterials (B28, B7N21, B9N19, B15N13, and B17N11). The results indicate that the adsorption energy of ASA on B9N19 and B15N13 are in the physisorption range (Ead = −0.49 and −0.43 eV), limiting their functions as nanovehicles. On the other hand, the adsorption of ASA on B7N21, B17N11 and B28 complexes is of chemical type (Ead = −3.25, −1.21, and −2.29 eV), which favors its application for drug delivery. The LHgap (HOMO-LUMO energy difference) value indicates semiconductor behavior for all complexes, and the high value of the dipole moment indicates the solubility of the complex in aqueous media. It is observed that the nanomaterial with the best characteristics for ASA delivery is B7N21. The analysis of the effect of the aqueous medium on the adsorption of the B7N21-ASA complex, indicates the decrease in Ead favoring its solubility. The case saturated with ASA on B7N21 results in a decrease in Ead, when ASA molecules are added, concluding that the nanomaterial has an adequate adsorption capacity to propose it as a nanovehicle for local administration and immediate release.