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

Abstract

• Interaction of sulfasalazine drug with pure and doped boron nitride (B 16 N 16 , SiB 15 N 16 , and AlB 15 N 16 ) nanoclusters were calculated using DFT. • Adsorption of sulfasalazine on B 16 N 16 and SiB 15 N 16 decreases the energy gap. • The recovery time of B 16 N 16 nanocluster being approximately equal to 1.00 s. • B 16 N 16 nanocluster can be a promising sensor for sulfasalazine drug. In this work, applications of pure and doped boron nitride (B 16 N 16 , SiB 15 N 16 , and AlB 15 N 16 ) nanoclusters to find an efficient sensor for sulfasalazine (SSZ) drug detection were investigated using density functional theory (DFT). The adsorption energy of B 16 N 16 , SiB 15 N 16 , and AlB 15 N 16 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 B 16 N 16 and SiB 15 N 16 compared to AlB 15 N 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 B 16 N 16 , SiB 15 N 16 , and AlB 15 N 16 complexes shift toward the higher wavelengths (red shift). Although sensitivity in B 16 N 16 and SiB 15 N 16 indicated an ideal change, only the B 16 N 16 showed an appropriate short recovery time (1.00 s for SSZ desorption). Therefore, it was concluded that the B 16 N 16 nanocluster is a good candidate for identifying SSZ drug. The B 16 N 16 would be more effective than the SiB 15 N 16 , and AlB 15 N 16 due to the simple synthesis.