A computational study of metal ions interaction with amyloid-β 1-42 peptide structure in hyperpyrexia: Implications for Alzheimer disease.
Alzheimer’s disease
Conformational analysis
Hyperpyrexia
In silico investigations
Intracranial pressure
Metal interactions
Journal
Journal of King Saud University. Science
ISSN: 2213-686X
Titre abrégé: J King Saud Univ Sci
Pays: Saudi Arabia
ID NLM: 9886378
Informations de publication
Date de publication:
Aug 2022
Aug 2022
Historique:
received:
14
07
2021
revised:
08
06
2022
accepted:
13
06
2022
pubmed:
6
7
2022
medline:
6
7
2022
entrez:
5
7
2022
Statut:
ppublish
Résumé
Given the current context of the SARS-CoV-19 pandemic, among the interfering risky factors with the Aβ peptide aggregation in the brains of Alzheimer's disease (AD) patients can be hyperpyrexia and increased intracranial pressure (ICP). According to our hypothesis on the relationship between hyperpyrexia and cognitive decline in AD, two models of Aβ peptides were used in this study: the structure of AD amyloid beta-peptide and near-atomic resolution fibril structures of the Aβ peptide. Therefore, the binding templates were constructed for Aβ peptide regions able to bind 9 different metal ions. The fragment transformation method was used for the structural comparison between Aβ chains. Molecular dynamics simulation (MDS) was applied using the Nose-Poincare-Anderson equation to generate a theoretically correct NPT (isothermal-isobaric ensemble). The smallest dissimilarities were observed in the case of Cu
Identifiants
pubmed: 35783243
doi: 10.1016/j.jksus.2022.102184
pii: S1018-3647(22)00365-2
pmc: PMC9238029
doi:
Types de publication
Journal Article
Langues
eng
Pagination
102184Informations de copyright
© 2022 The Author(s).
Déclaration de conflit d'intérêts
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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