Theoretical targets for TCDD: a bioinformatics approach

Chemosphere. 2010 Aug;80(10):1160-6. doi: 10.1016/j.chemosphere.2010.06.020.


Dioxins are a group of highly toxic molecules that exert their toxicity through the activation of the aryl hydrocarbon receptor (AhR). The most important agonist of the AhR, 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) is a highly toxic compound. Although most of the effects related to TCDD exposure have been linked to the activation of AhR, the objective of this work was to use a bioinformatics approach to identify possible new targets for TCDD. The Target Fishing Docking (TarFisDock) Server was used to find target proteins for TCDD. This virtual screening allowed the identification of binding sites with high affinity for TCDD in diverse proteins, such as metallopeptidases 8 and 3, oxidosqualene cyclase, and myeloperoxidase. Some of these proteins are well known for their biochemical role in some pathological effects of dioxin exposure, including endometriosis, diabetes, inflammation and liver damage. These results suggest that TCDD could also be interacting with cellular targets though AhR-independent pathways.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Computational Biology / methods*
  • Environmental Pollutants / chemistry
  • Environmental Pollutants / metabolism*
  • Humans
  • Models, Molecular
  • Polychlorinated Dibenzodioxins / chemistry
  • Polychlorinated Dibenzodioxins / metabolism*
  • Protein Binding
  • Proteins / chemistry
  • Proteins / metabolism*
  • Receptors, Aryl Hydrocarbon / metabolism


  • Environmental Pollutants
  • Polychlorinated Dibenzodioxins
  • Proteins
  • Receptors, Aryl Hydrocarbon