ArticleMolecules (Basel, Switzerland)2018
Detailed Analysis of 17β-Estradiol-Aptamer Interactions: A Molecular Dynamics Simulation Study.
Article in Molecules (Basel, Switzerland), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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Who cites it
9 citing papers in PubMed.
- A Novel Aptamer Selection Strategy forMolecules (Basel, Switzerland) · 2025Article
- Sensitive detection of 17β-estradiol at a picomolar level using an aptamer-assisted liquid crystal-based optical sensor.Analytical and bioanalytical chemistry · 2023Article
- Capture-SELEX: Selection Strategy, Aptamer Identification, and Biosensing Application.Biosensors · 2022Review
- Role of Estradiol Hormone in Human Life and Electrochemical Aptasensing of 17β-Estradiol: A Review.Biosensors · 2022Review
- Article
- Advances and Challenges in Small-Molecule DNA Aptamer Isolation, Characterization, and Sensor Development.Angewandte Chemie (International ed. in English) · 2021Review
- Application of Various Molecular Modelling Methods in the Study of Estrogens and Xenoestrogens.International journal of molecular sciences · 2020Review
- In silico design and validation of high-affinity RNA aptamers targeting epithelial cellular adhesion molecule dimers.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
- Construction of Novel Aspartokinase Mutant A380I and Its Characterization by Molecular Dynamics Simulation.Molecules (Basel, Switzerland) · 2018Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Micro-pollutants such as 17β-Estradiol (E2) have been detected in different water resources and their negative effects on the environment and organisms have been observed. Aptamers are established as a possible detection tool, but the underlying ligand binding is largely unexplored. In this study, a previously described 35-mer E2-specific aptamer was used to analyse the binding characteristics between E2 and the aptamer with a MD simulation in an aqueous medium. Because there is no 3D structure information available for this aptamer, it was modeled using coarse-grained modeling method. The E2 ligand was positioned inside a potential binding area of the predicted aptamer structure, the complex was used for an 25 ns MD simulation, and the interactions were examined for each time step. We identified E2-specific bases within the interior loop of the aptamer and also demonstrated the influence of frequently underestimated water-mediated hydrogen bonds. The study contributes to the understanding of the behavior of ligands binding with aptamer structure in an aqueous solution. The developed workflow allows generating and examining further appealing ligand-aptamer complexes.
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Registered trials
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