Detection of sulfasalazine drug by pure and doped boron nitride nanoclusters in solvent and gas phases using the DFT and TD-DFT calculation

In this work, applications of pure and doped boron nitride (B₁₆N₁₆, SiB₁₅N₁₆, and AlB₁₅N₁₆) nanoclusters to find an efficient sensor for sulfasalazine (SSZ) drug detection were investigated using density functional theory (DFT). The adsorption energy of B₁₆N₁₆, SiB₁₅N₁₆, and AlB₁₅N₁₆ in the most stable complexes were calculated at −24.58, −30.39, and −53.43 kcal mol⁻¹, respectively. The results obtained from the study of electronic properties showed a high sensitivity for the detection of SSZ in B₁₆N₁₆ and SiB₁₅N₁₆ compared to AlB₁₅N_16. The water as a solution is used to simulate the behavior of nanoclusters in the body fluids, and results indicated the selected pure and complex nanostructures are stable in water. UV–vis spectrums were shown that the B₁₆N₁₆, SiB₁₅N₁₆, and AlB₁₅N₁₆ complexes shift toward the higher wavelengths (red shift). Although sensitivity in B₁₆N₁₆ and SiB₁₅N₁₆ indicated an ideal change, only the B₁₆N₁₆ showed an appropriate short recovery time (1.00 s for SSZ desorption). Therefore, it was concluded that the B₁₆N₁₆ nanocluster is a good candidate for identifying SSZ drug. The B₁₆N₁₆ would be more effective than the SiB₁₅N₁₆, and AlB₁₅N₁₆ due to the simple synthesis.