ArticlePloS one2019
Molecular dynamics simulation of aluminium binding to amyloid-β and its effect on peptide structure.
Article in PloS one, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- Computational Study of AmyloidβInorganic chemistry · 2024Article
- Computational assessment of the impact of Cu(II) and Al(III) on β-amyloidFrontiers in neuroscience · 2023Article
- Anti-epileptic Kunitz-like peptides discovered in the branching coral Acropora digitifera through transcriptomic analysis.Archives of toxicology · 2022Article
- Molecular details of aluminium-amyloid β peptide interaction by nuclear magnetic resonance.Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine · 2022Article
- The potentials ofJournal of parasitic diseases : official organ of the Indian Society for Parasitology · 2022Article
- Combined Modeling Study of the Binding Characteristics of Natural Compounds, Derived from Psoralea Fruits, to β-Amyloid Peptide Monomer.International journal of molecular sciences · 2022Article
- Atomistic insight into 2D COFs as antiviral agents against SARS-CoV-2.Materials chemistry and physics · 2022Article
- Effect of Date Palm (Frontiers in neuroscience · 2022Article
- Effects of Aluminium Contamination on the Nervous System of Freshwater Aquatic Vertebrates: A Review.International journal of molecular sciences · 2021Review
- An Overview of Several Inhibitors for Alzheimer's Disease: Characterization and Failure.International journal of molecular sciences · 2021Review
- Molecular mechanisms of aluminum neurotoxicity: Update on adverse effects and therapeutic strategies.Advances in neurotoxicology · 2021Article
- Aluminium Binding to Modified Amyloid-β Peptides: Implications for Alzheimer's Disease.Molecules (Basel, Switzerland) · 2020Article
- Article
- Quantum chemical molecular dynamics and metadynamics simulation of aluminium binding to amyloid-β and related peptides.Royal Society open science · 2020Article
- Graphene-Based Nanoparticles as Potential Treatment Options for Parkinson's Disease: A Molecular Dynamics Study.International journal of nanomedicine · 2020Article
- Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Multiple microsecond-length molecular dynamics simulations of complexes of Al(III) with amyloid-β (Aβ) peptides of varying length are reported, employing a non-bonded model of Al-coordination to the peptide, which is modelled using the AMBER ff14SB forcefield. Individual simulations reach equilibrium within 100 to 400 ns, as determined by root mean square deviations, leading to between 2.1 and 2.7 μs of equilibrated data. These reveal a compact set of configurations, with radius of gyration similar to that of the metal free peptide but larger than complexes with Cu, Fe and Zn. Strong coordination through acidic residues Glu3, Asp7 and Glu11 is maintained throughout all trajectories, leading to average coordination numbers of approximately 4 to 5. Helical conformations predominate, particularly in the longer Al-Aβ40 and Al-Aβ42 peptides, while β-strand forms are rare. Binding of the small, highly charged Al(III) ion to acidic residues in the N-terminus strongly disrupts their ability to engage in salt bridges, whereas residues outside the metal binding region engage in salt bridges to similar extent to the metal-free peptide, including the Asp23-Lys28 bridge known to be important for formation of fibrils. High helical content and disruption of salt bridges leads to characteristic tertiary structure, as shown by heat maps of contact between residues as well as representative clusters of trajectories.
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