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Preliminary Hazard Evaluation of Androgen Receptor-Mediated Endocrine-Disrupting Effects of Thioxanthone Metabolites through Structure-Based Molecular Docking

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Energy‐based prediction of amino acid‐nucleotide base recognition

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A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance

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Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

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A genetic algorithm for flexible molecular overlay and pharmacophore elucidation

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A new highly specific and robust yeast androgen bioassay for the detection of agonists and antagonists

inferredcites →https://doi.org/10.1016/j.ecoenv.2012.11.020openalex-snapshot

Docking and CoMSIA studies on steroids and non-steroidal chemicals as androgen receptor ligands

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Rapid yeast estrogen bioassays stably expressing human estrogen receptors α and β, and green fluorescent protein: a comparison of different compounds with both receptor types

inferredcites →https://doi.org/10.1016/j.maturitas.2009.03.008openalex-snapshot

Mechanism of androgen receptor action

inferredcites →https://doi.org/10.1016/j.tiv.2010.06.004openalex-snapshot

AhR-agonistic, anti-androgenic, and anti-estrogenic potencies of 2-isopropylthioxanthone (ITX) as determined by in vitro bioassays and gene expression profiling

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Synthesis of hydroxylated PCB metabolites with the Suzuki-coupling

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Hydrophobicity: is LogPo/w more than the sum of its parts?

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Selective DNA binding by the androgen receptor as a mechanism for hormone-specific gene regulation

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Reaction Site Mapping of Xenobiotic Biotransformations

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Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 1. Models without Explicit Constrained Water

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Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 2. Computational Titration and pH Effects in Molecular Models of Neuraminidase−Inhibitor Complexes

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Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 3. The Free Energy Contribution of Structural Water Molecules in HIV-1 Protease Complexes

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Unexpected Binding Orientation of Bulky-B-Ring Anti-Androgens and Implications for Future Drug Targets

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Study of 202 Natural, Synthetic, and Environmental Chemicals for Binding to the Androgen Receptor

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Identification of Catechol and Hydroquinone Metabolites of 4-Monochlorobiphenyl

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Metabolic Activation of PCBs to Quinones: Reactivity toward Nitrogen and Sulfur Nucleophiles and Influence of Superoxide Dismutase

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Structural Characterization of the Human Androgen Receptor Ligand-binding Domain Complexed with EM5744, a Rationally Designed Steroidal Ligand Bearing a Bulky Chain Directed toward Helix 12

inferredcites →https://doi.org/10.1080/10629360310001623962openalex-snapshot

Comparative molecular field analysis (CoMFA) model using a large diverse set of natural, synthetic and environmental chemicals for binding to the androgen receptor

inferredcites →https://doi.org/10.1093/toxsci/kfs332openalex-snapshot

Endocrine-Disrupting Effects of Thioxanthone Photoinitiators

inferredcites →https://doi.org/10.1110/ps.051905906openalex-snapshot

Comparison of crystal structures of human androgen receptor ligand‐binding domain complexed with various agonists reveals molecular determinants responsible for binding affinity

inferredcites →https://doi.org/10.1124/pr.58.4.2openalex-snapshot

Overview of Nomenclature of Nuclear Receptors

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Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse

inferredcites →https://doi.org/10.3109/00498254.2010.532887openalex-snapshot

In vitrometabolism study of 2-isopropyl-9H-thioxanthen-9-one (2-ITX) in rat and human: evidence for the formation of an epoxide metabolite

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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A computational approach predicting CYP450 metabolism and estrogenic activity of an endocrine disrupting compound (PCB-30)

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Cytotoxic effects of thioxanthone derivatives as photoinitiators on isolated rat hepatocytes

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Molecular Docking: A Contemporary Story About Food Safety

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Effects of allyloxy substitution on photochemical properties of thioxanthones and their application in Visible-LED photopolymerization

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Molecular modelling methods in food safety: Bisphenols as case study

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New in Silico Trends in Food Toxicology

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First Detection of Photoinitiators and Metabolites in Human Sera from United States Donors

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Metabolic Susceptibility of 2-Chlorothioxanthone and Its Toxic Effects on mRNA and Protein Expression and Activities of Human CYP1A2 and CYP3A4 Enzymes

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Molecular interactions of dioxins and DLCs with the ketosteroid receptors: an in silico risk assessment approach

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Applying Computational Scoring Functions to Assess Biomolecular Interactions in Food Science: Applications to the Estrogen Receptors

inferred← citeshttps://doi.org/10.11131/2017/101205openalex-snapshot

The Substitution Principle within the REACH Regulation: Nuclear Receptor-Bound Endocrine Disruptors

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