ArticleInternational journal of molecular sciences2014
Molecular modelling study of the PPARγ receptor in relation to the mode of action/adverse outcome pathway framework for liver steatosis.
Article in International journal of molecular sciences, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
12 citing papers in PubMed, 39 citations in OpenAlex.
- ROS-responsive EGCG-Fe-Cur nanosystems for radioprotection through antioxidant and inhibition of ferroptosis pathways.Journal of nanobiotechnology · 2026Article
- GC-MS metabolomic profiling and PPARγ-targetedFrontiers in nutrition · 2026Article
- Computational Strategies for Assessing Adverse Outcome Pathways: Hepatic Steatosis as a Case Study.International journal of molecular sciences · 2024Review
- Addressing chemically-induced obesogenic metabolic disruption: selection of chemicals forFrontiers in endocrinology · 2024Review
- In Silico Models for Hepatotoxicity.Methods in molecular biology (Clifton, N.J.) · 2022Review
- Ecotoxico-lipidomics: An emerging concept to understand chemical-metabolic relationships in comparative fish models.Comparative biochemistry and physiology. Part D, Genomics & proteomics · 2020Review
- Machine-Learning Prediction of Oral Drug-Induced Liver Injury (DILI) via Multiple Features and Endpoints.BioMed research international · 2020Article
- Identification of a Novel PPAR-γ Agonist through a Scaffold Tuning Approach.International journal of molecular sciences · 2018Article
- Ab initio chemical safety assessment: A workflow based on exposure considerations and non-animal methods.Computational toxicology (Amsterdam, Netherlands) · 2017Article
- Review
- Article
- Structural and Dynamical Insight into PPARγ Antagonism: In Silico Study of the Ligand-Receptor Interactions of Non-Covalent Antagonists.International journal of molecular sciences · 2015Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
7 authors at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The comprehensive understanding of the precise mode of action and/or adverse outcome pathway (MoA/AOP) of chemicals has become a key step toward the development of a new generation of predictive toxicology tools. One of the challenges of this process is to test the feasibility of the molecular modelling approaches to explore key molecular initiating events (MIE) within the integrated strategy of MoA/AOP characterisation. The description of MoAs leading to toxicity and liver damage has been the focus of much interest. Growing evidence underlines liver PPARγ ligand-dependent activation as a key MIE in the elicitation of liver steatosis. Synthetic PPARγ full agonists are of special concern, since they may trigger a number of adverse effects not observed with partial agonists. In this study, molecular modelling was performed based on the PPARγ complexes with full agonists extracted from the Protein Data Bank. The receptor binding pocket was analysed, and the specific ligand-receptor interactions were identified for the most active ligands. A pharmacophore model was derived, and the most important pharmacophore features were outlined and characterised in relation to their specific role for PPARγ activation. The results are useful for the characterisation of the chemical space of PPARγ full agonists and could facilitate the development of preliminary filtering rules for the effective virtual ligand screening of compounds with PPARγ full agonistic activity.
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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 Socratic graph.