Anti-inflammatory effect of functionalized sulfasalazine boron nitride nanocages on cardiovascular disease and breast cancer: An in-silico simulation

The objective of this research work is to investigate the ability sulfasalazine (as an anti-cytokine drug) functionalized B16N16, B15GeN16 and B15SiN16 nanocages treat inflammatory cardiovascular disease breast cancer in comparison with pure (SSZ). Density functional theory (DFT) calculations at PBE1 were used structural, electronic spectral properties decorated nanocages. most stable state was obtained on adsorption SSZ over via its pyridine ring. Also, through SO2 group B16GeN16 B16SiN16 causes lower binding energy increment dipole moment as both factors can lead increased sensitivity nanocage drug. Molecular docking simulation illustrates that interaction ring gives best affinity inhibition potential HER2 (human epidermal growth factor receptor 2) TNF-? (tumor necrosis factor-alpha) whereas -SO2 B16N16 COX-2 (cyclooxygenase-2) IL-1 (Interleukin-1) receptors. predicted results demonstrated SSZ/B16N16 SSZ/B16GeN16 complexes serve a promising preventive agent for cancer.