Abstract
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-alpha (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. (c) 2022 Elsevier B.V. All rights reserved.