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The investigation of 2D monolayers as potential chelation agents in Alzheimer’s disease
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| Zeitschriftentitel: | AIP Advances |
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| Personen und Körperschaften: | , |
| In: | AIP Advances, 9, 2019, 12 |
| Format: | E-Article |
| Sprache: | Englisch |
| veröffentlicht: |
AIP Publishing
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| Schlagwörter: |
| Zusammenfassung: | <jats:p>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.</jats:p> |
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| ISSN: |
2158-3226
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| DOI: | 10.1063/1.5125123 |