Adsorption behavior of 5-aminosalicylic acid drug on the B12N12, AlB11N12 and GaB11N12 nanoclusters: A comparative DFT study

Abstract 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 B12N12, AlB11N12 and GaB11N12 nanoclusters were calculated using density functional theory to find a new drug delivery system. Our results indicated strong adsorption obtained in 5-ASA/AlB11N12 and 5-ASA/GaB11N12 complexes which 5-ASA can be decomposed by the AlB11N12 and GaB11N12 indicating that these nanostructures are not suitable in drug efficiency of 5-ASA. Unlike the AlB11N12 and GaB11N12 nanoclusters, B12N12 significantly makes the 5-ASA adsorption energetically favorable. Electronic properties calculations were indicated a high sensitivity for B12N12 compared to AlB11N12 and GaB11N12 nanoclusters. Furthermore, we predicted a short recovery time of 1.57 s at 298 K for B12N12 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/B12N12 complex exhibits a red shift toward higher wavelengths. It is predicted that the 5-ASA drug over B12N12 can be used as a drug delivery system.