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• Interaction of 5-ASA drug with B 12 N 12 , AlB 11 N 12 and GaB 11 N 12 nanoclusters were calculated using DFT. • Adsorption of 5-ASA on B 12 N 12 increases energy gap and dipole moment. • 5-ASA could be decomposed by the AlB 11 N 12 and GaB 11 N 12 nanoclusters. • B 12 N 12 nanocluster can be promising nanocarrier for 5-ASA drug. Recently, drug delivery systems based on nanostructures have become the most proficient to be studied. Recent studies revealed that the BN nanoclusters can use as drug carriers and transport drugs in target cell. Therefore, interaction between 5-aminosalicylic acid (5-ASA) as a non-steroid anti-inflammatory drug and B 12 N 12 , AlB 11 N 12 and GaB 11 N 12 nanoclusters were calculated using density functional theory to find a new drug delivery system. Our results indicated strong adsorption obtained in 5-ASA/AlB 11 N 12 and 5-ASA/GaB 11 N 12 complexes which 5-ASA can be decomposed by the AlB 11 N 12 and GaB 11 N 12 indicating that these nanostructures are not suitable in drug efficiency of 5-ASA. Unlike the AlB 11 N 12 and GaB 11 N 12 nanoclusters, B 12 N 12 significantly makes the 5-ASA adsorption energetically favorable. Electronic properties calculations were indicated a high sensitivity for B 12 N 12 compared to AlB 11 N 12 and GaB 11 N 12 nanoclusters. Furthermore, we predicted a short recovery time of 1.57 s at 298 K for B 12 N 12 nanocluster. The solution phase calculations indicated that the selected adsorption configurations are stable in water as a simulation of the body condition. The UV–vis spectra results were indicated that the 5-ASA/B 12 N 12 complex exhibits a red shift toward higher wavelengths. It is predicted that the 5-ASA drug over B 12 N 12 can be used as a drug delivery system. [ABSTRACT FROM AUTHOR]