ArticleInternational journal of molecular sciences2018
Endocrine Disruption at the Androgen Receptor: Employing Molecular Dynamics and Docking for Improved Virtual Screening and Toxicity Prediction.
Article in International journal of molecular sciences, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers, 1 of them a synthesis that pooled it.
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Who cites it
16 citing papers in PubMed, 1 synthesis or guideline pooled it, 43 citations in OpenAlex.
- Weight of evidence for cross-species conservation of androgen receptor-based biological activity.Toxicological sciences : an official journal of the Society of Toxicology · 2023Pooled it
- Neonicotinoids and the Androgen Receptor: Structural Dynamics and Potential Signaling Disruption.Biology · 2026Article
- Assessment of the Binding Patterns for Endocrine Disrupting Chemicals in Complex with Estrogen and Androgen Receptors by Leveraging the Asclepios Enalos KNIME Nodes.Journal of chemical information and modeling · 2025Article
- DeepAR: a novel deep learning-based hybrid framework for the interpretable prediction of androgen receptor antagonists.Journal of cheminformatics · 2023Article
- Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches.Frontiers in chemistry · 2023Article
- Hexaconazole exposure ravages biosynthesis pathway of steroid hormones: revealed by molecular dynamics and interaction.Toxicology research · 2022Article
- Phytochemical Compound Screening to Identify Novel Small Molecules against Dengue Virus: A Docking and Dynamics Study.Molecules (Basel, Switzerland) · 2022Article
- Review ofFrontiers in endocrinology · 2022Review
- Article
- Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity.International journal of molecular sciences · 2020Article
- New Insights into the Binding Mechanism of Co-regulator BUD31 to AR AF2 Site: Structural Determination and Analysis of the Mutation Effect.Current computer-aided drug design · 2020Article
- In Silico Predictions of Endocrine Disruptors Properties.Endocrinology · 2019Review
- Structural Dynamics of Agonist and Antagonist Binding to the Androgen Receptor.The journal of physical chemistry. B · 2019Article
- Overview of the effects of chemical mixtures with endocrine disrupting activity in the context of real-life risk simulation: An integrative approach (Review).World Academy of Sciences journal · 2019Article
- The coronavirus disease 2019 main protease inhibitor fromJournal of advanced pharmaceutical technology & researchArticle
- Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The androgen receptor (AR) is a key target for the development of drugs targeting hormone-dependent prostate cancer, but has also an important role in endocrine disruption. Reliable prediction of the binding of ligands towards the AR is therefore of great relevance. Molecular docking is a powerful computational method for exploring small-ligand binding to proteins. It can be applied for virtual screening experiments but also for predicting molecular initiating events in toxicology. However, in case of AR, there is no antagonist-bound crystal structure yet available. Our study demonstrates that molecular docking approaches are not able to satisfactorily screen for AR antagonists because of this reason. Therefore, we applied Molecular Dynamics simulations to generate antagonist AR structures and showed that this leads to a vast improvement for the docking of AR antagonists. We benchmarked the ability of these antagonist AR structures discriminate between AR antagonists and decoys using an ensemble docking approach and obtained promising results with good enrichment. However, distinguishing AR antagonists from agonists with high confidence is not possible with the current approach alone.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.