Document Type

Article

Article Version

Publisher's PDF

Publication Date

10-3-2024

Abstract

Recently, the accumulation of Amyloid Beta (Aβ) in the brain has been linked to the development of Alzheimer’s disease (AD) through the formation of aggregated plaques and neurofibrillary tangles (NFTs). Although carbon nanoparticles were previously shown as having a potential to address AD, the interactions of Aβ with such nanoparticles have not been studied extensively. In this work, molecular dynamic simulations are utilized to simulate the interactions between a single atomic layer of graphene oxide (GO) and a 12-monomer Aβ fibril. These interactions are further compared to those between GO and five individual monomers of Aβ to further understand the conformational changes in Aβ as an individual monomer and as a component of the Aβ fibril. It was found that out of the 42 residues of the Aβ monomers, residues 27–42 are the most affected by the presence of GO. Furthermore, stability analysis through RMSD, conformational energies and salt bridges, along with nonbonding energy, illustrate that Aβ–Aβ interactions were successfully interrupted and dismantled by GO. Overall, the differences in the interactions between monomeric Aβ consisting of five monomers with GO, an Aβ fibril with GO, and control Aβ monomers among themselves, helped elucidate the potential that GO has to disentangle the Aβ tangles, both in case of individual monomers forming a cluster and as part of the Aβ fibril.

Comments

© 2024 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

Publication Title

C

Published Citation

Duswalt B, Wolson I, Macwan I. Role of Graphene Oxide in Disentangling Amyloid Beta Fibrils. C. 2024; 10(4):88. https://doi.org/10.3390/c10040088

DOI

10.3390/c10040088

Peer Reviewed

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