ArticleJournal of molecular biology2008
The binding of thioflavin T and its neutral analog BTA-1 to protofibrils of the Alzheimer's disease Abeta(16-22) peptide probed by molecular dynamics simulations.
Article in Journal of molecular biology, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 41 papers.
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Who cites it
41 citing papers in PubMed.
- Article
- Toward the Noninvasive Diagnosis of Alzheimer's Disease: Molecular Basis for the Specificity of Curcumin for Fibrillar Amyloid-β.ACS omega · 2022Article
- Extensive accumulation of misfolded protein aggregates during natural aging and senescence.Frontiers in aging neuroscience · 2022Article
- General Principles Underpinning Amyloid Structure.Frontiers in neuroscience · 2022Review
- β-Amyloid Targeting with Two-Dimensional Covalent Organic Frameworks: Multi-Scale In-Silico Dissection of Nano-Biointerface.Chembiochem : a European journal of chemical biology · 2021Article
- Quantitative interrogation of protein co-aggregation using multi-color fluorogenic protein aggregation sensors.Chemical science · 2021Article
- Flexible multidentate benzyldiamine derivatives with high affinity for β-amyloid in cerebral amyloid angiopathy.Molecular diversity · 2021Article
- Computational Investigation of the Binding Dynamics of OligoACS chemical neuroscience · 2020Article
- Intramolecular Povarov Reactions for the Synthesis of Chromenopyridine Fused 2-Pyridone Polyheterocycles Binding to α-Synuclein and Amyloid-β Fibrils.The Journal of organic chemistry · 2020Article
- A KLVFFAE-Derived Peptide Probe for Detection of Alpha-Synuclein Fibrils.Applied biochemistry and biotechnology · 2020Article
- Article
- Detection of amyloid fibrils in Parkinson's disease using plasmonic chirality.Proceedings of the National Academy of Sciences of the United States of America · 2018Article
- Polarized super-resolution structural imaging inside amyloid fibrils using Thioflavine T.Scientific reports · 2017Article
- What amyloid ligands can tell us about molecular polymorphism and disease.Neurobiology of aging · 2016Review
- Article
- Article
- Dual Functional Small Molecule Probes as Fluorophore and Ligand for Misfolding Proteins.Current organic chemistry · 2013Article
- Article
- Molecular interactions of Alzheimer's biomarker FDDNP with Aβ peptide.Biophysical journal · 2012Article
- The role of molecular simulations in the development of inhibitors of amyloid β-peptide aggregation for the treatment of Alzheimer's disease.ACS chemical neuroscience · 2012Review
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Authors and funding
6 authors.
Funding
Abstract
Thioflavin T (ThT) is a fluorescent dye commonly used to stain amyloid plaques, but the binding sites of this dye onto fibrils are poorly characterized. We present molecular dynamics simulations of the binding of ThT and its neutral analog BTA-1 [2-(4'-methylaminophenyl)benzothiazole] to model protofibrils of the Alzheimer's disease Abeta(16-22) (amyloid beta) peptide. Our simulations reveal two binding modes located at the grooves of the beta-sheet surfaces and at the ends of the beta-sheet. These simulations provide new insight into recent experimental work and allow us to characterize the high-capacity, micromolar-affinity site seen in experiment as binding to the beta-sheet surface grooves and the low-capacity, nanomolar-affinity site seen as binding to the beta-sheet extremities of the fibril. The structure-activity relationship upon mutating charged ThT to neutral BTA-1 in terms of increased lipophilicity and binding affinity was studied, with calculated solvation free energies and binding energies found to be in qualitative agreement with the experimental measurements.
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