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 AlB15N16. 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.

Automated summary

This study investigated the use of pure and doped boron nitride nanoclusters as sensors for sulfasalazine drug detection, and found that B16N16 nanoclusters exhibited higher sensitivity and shorter recovery time compared to SiB15N16 and AlB15N16.