The investigation of 2D monolayers as potential chelation agents in Alzheimer’s disease
- Published
- Accepted
- Subject Areas
- Bioengineering, Bioinformatics, Biophysics, Computational Biology, Neuroscience
- Keywords
- Alzheimers, Biophysics, Chelation, Metals, AmyloidBeta, silicene, mos2, boron nitride
- Copyright
- © 2019 Pavuluru et al.
- Licence
- This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, reproduction and adaptation in any medium and for any purpose provided that it is properly attributed. For attribution, the original author(s), title, publication source (PeerJ Preprints) and either DOI or URL of the article must be cited.
- Cite this article
- 2019. The investigation of 2D monolayers as potential chelation agents in Alzheimer’s disease. PeerJ Preprints 7:e27942v3 https://doi.org/10.7287/peerj.preprints.27942v3
Abstract
In this study, we conducted Density Functional Theory calculations comparing the binding energy of the copper- Amyloid-beta complex to the binding energies of potential chelation materials. We used the first-coordination sphere of the truncated high-pH Amyloid-beta 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 there is a strong ionic bond 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-beta binding site were minimal proving that further research in silicene chelators may be useful for therapy in Alzheimer’s disease.
Author Comment
This version is much more focused. We eliminated much of the motivational text and focused on delivering our results in a concise manner. We trimmed the size of our manuscript including the title and the abstract. We also put more emphasis on the chelation materials instead of the amyloid-beta aggregation.
Supplemental Information
Amyloid-Beta Low pH and High pH metal interactions
The etotal represents the total energy of the complex