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