The investigation of 2D monolayers as potential chelation agents in Alzheimer’s disease
Author and article information
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.
Cite this as
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.27942v3Author 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.
Sections
Supplemental Information
Amyloid-Beta Low pH and High pH metal interactions
The etotal represents the total energy of the complex
Additional Information
Competing Interests
Dr. Luo is employed by National Graphene Research and Development Center and Neha Pavuluru is a mentee under Dr. Luo.
Author Contributions
Neha Pavuluru conceived and designed the experiments, performed the experiments, analyzed the data, prepared figures and/or tables, authored or reviewed drafts of the paper.
Xuan Luo conceived and designed the experiments, analyzed the data, contributed reagents/materials/analysis tools, authored or reviewed drafts of the paper, approved the final draft.
Data Deposition
The following information was supplied regarding data availability:
This data code provided in the supplementary file titled "Data.zip" is the binding energy output file for the amyloid-beta protein.
Funding
The authors received no funding for this work.
