ArticleBiophysical journal2011
On the origin of the stronger binding of PIB over thioflavin T to protofibrils of the Alzheimer amyloid-β peptide: a molecular dynamics study.
Article in Biophysical journal, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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Who cites it
28 citing papers in PubMed.
- Ligands for Protein Fibrils of Amyloid-β, α-Synuclein, and Tau.Chemical reviews · 2025Review
- Targeting soluble amyloid-beta oligomers with a novel nanobody.Scientific reports · 2024Article
- TARGETING SOLUBLE AMYLOID-BETA OLIGOMERS WITH A NOVEL NANOBODY.Research square · 2024Article
- Quantitative myelin imaging with MRI and PET: an overview of techniques and their validation status.Brain : a journal of neurology · 2023Review
- Structure-specific amyloid precipitation in biofluids.Nature chemistry · 2022Article
- Toward the Noninvasive Diagnosis of Alzheimer's Disease: Molecular Basis for the Specificity of Curcumin for Fibrillar Amyloid-β.ACS omega · 2022Article
- Fӧrster resonance energy transfer analysis of amyloid state of proteins.BBA advances · 2022Article
- Pentameric Thiophene as a Probe to Monitor EGCG's Remodeling Activity of Mature Amyloid Fibrils: Overcoming Signal Artifacts of Thioflavin T.ACS omega · 2021Article
- Inhibition of Lysozyme Amyloid Fibrillation by Silybin Diastereoisomers: The Effects of Stereochemistry.ACS omega · 2021Article
- Tripeptide Self-Assembly into Bioactive Hydrogels: Effects of Terminus Modification on Biocatalysis.Molecules (Basel, Switzerland) · 2020Article
- Computational Investigation of the Binding Dynamics of OligoACS chemical neuroscience · 2020Article
- A Comparative Photophysical Study of Structural Modifications of Thioflavin T-Inspired Fluorophores.The journal of physical chemistry letters · 2020Article
- Protein Biomarkers for the Diagnosis of Alzheimer's Disease at Different Stages of Neurodegeneration.International journal of molecular sciences · 2020Review
- Mapping the Binding Interface of PET Tracer Molecules and Alzheimer Disease Aβ Fibrils by Using MAS Solid-State NMR Spectroscopy.Chembiochem : a European journal of chemical biology · 2020Article
- Fluorescence Lifetime and Intensity of Thioflavin T as Reporters of Different Fibrillation Stages: Insights Obtained from Fluorescence Up-Conversion and Particle Size Distribution Measurements.International journal of molecular sciences · 2020Article
- Molecular recognition of human islet amyloid polypeptide assembly by selective oligomerization of thioflavin T.Science advances · 2020Article
- Ribosomal RACK1:Protein Kinase C βII Modulates Intramolecular Interactions between Unstructured Regions of Eukaryotic Initiation Factor 4G (eIF4G) That Control eIF4E and eIF3 Binding.Molecular and cellular biology · 2018Article
- Bifunctional fluorescent probes for detection of amyloid aggregates and reactive oxygen species.Royal Society open science · 2018Article
- What amyloid ligands can tell us about molecular polymorphism and disease.Neurobiology of aging · 2016Review
- Article
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3 authors.
Funding
Abstract
Pittsburgh compound B (PIB) is a neutral derivative of the fluorescent dye Thioflavin T (ThT), which displays enhanced hydrophobicity and binding affinity to amyloid fibrils. We present molecular dynamics simulations of binding of PIB and ThT to a common cross-β-subunit of the Alzheimer Amyloid-β peptide (Aβ). Our simulations of binding to Aβ(9-40) protofibrils show that PIB, like ThT, selectively binds to the hydrophobic or aromatic surface grooves on the β-sheet surface along the fibril axis. The lack of two methyl groups and charge in PIB not only improves its hydrophobicity but also leads to a deeper insertion of PIB compared to ThT into the surface grooves. This significantly increases the steric, aromatic, and hydrophobic interactions, and hence leads to stronger binding. Simulations on protofibrils consisting of the more-toxic Aβ(17-42) revealed an additional binding mode in which PIB and ThT insert into the channel that forms in the loop region of the protofibril, sandwiched between two sheet layers. Our simulations indicate that the rotation between the two ring parts of the dyes is significantly more restricted when the dyes are bound to the surface of the cross-β-subunits or to the channel inside the Aβ(17-42) cross-β-subunit, compared with free solution. The specific conformations of the dyes are influenced by small chemical modifications (ThT versus PIB) and by the environment in which the dye is placed.
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