The investigation of 2D monolayers as potential chelation agents in Alzheimer’s disease

In this study, we conducted density functional theory calculations comparing the binding energy of the copper-amyloid-β complex to the binding energies of potential chelation materials. We used the first-coordination sphere of the truncated high-pH amyloid-β protein subject to computational limits. Binding energy and charge transfer calculations were evaluated for copper’s interaction with potential chelators: monolayer boron nitride, monolayer molybdenum disulfide, and monolayer silicene. Silicene produced the highest binding energies to copper, and the evidence of charge transfer between copper and the monolayer proves that a strong ionic bond is present. Although our three monolayers did not directly present chelation potential, the absolute differences between the binding energies of the silicene binding sites and the amyloid-β binding sites were minimal, proving that further research in silicene chelators may be useful for therapy in Alzheimer’s disease.