Document Detail

Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach.
MedLine Citation:
PMID:  19063592     Owner:  NLM     Status:  MEDLINE    
In the search for xenoestrogens within food additives, we have analyzed the Joint FAO-WHO expert committee database, containing 1500 compounds, using an integrated in silico and in vitro approach. This analysis identified 31 potential estrogen receptor alpha ligands that were reduced to 13 upon applying a stringent filter based on ligand volume and binding mode. Among the 13 potential xenoestrogens, four were already known to exhibit an estrogenic activity, and the other nine were assayed in vitro, determining the binding affinity to the receptor and biological effects. Propyl gallate was found to act as an antagonist, and 4-hexylresorcinol was found to act as a potent transactivator; both ligands were active at nanomolar concentrations, as predicted by the in silico analysis. Some caution should be issued for the use of propyl gallate and 4-hexylresorcinol as food additives.
Alessio Amadasi; Andrea Mozzarelli; Clara Meda; Adriana Maggi; Pietro Cozzini
Publication Detail:
Type:  Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Chemical research in toxicology     Volume:  22     ISSN:  1520-5010     ISO Abbreviation:  Chem. Res. Toxicol.     Publication Date:  2009 Jan 
Date Detail:
Created Date:  2009-01-19     Completed Date:  2009-03-30     Revised Date:  2013-06-04    
Medline Journal Info:
Nlm Unique ID:  8807448     Medline TA:  Chem Res Toxicol     Country:  United States    
Other Details:
Languages:  eng     Pagination:  52-63     Citation Subset:  IM    
Department of Biochemistry and Molecular Biology, University of Parma, 43100 Parma, Italy.
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MeSH Terms
Cell Line
Databases, Factual
Estrogen Receptor alpha / chemistry*,  metabolism
Estrogens / chemistry*
Food Additives / chemistry*
Propyl Gallate / pharmacology
Protein Structure, Tertiary
Structure-Activity Relationship
Xenobiotics / chemistry*,  toxicity
Grant Support
R01 AG027713-03/AG/NIA NIH HHS; R01AG027713-02/AG/NIA NIH HHS
Reg. No./Substance:
0/Estrogen Receptor alpha; 0/Estrogens; 0/Food Additives; 0/Ligands; 0/Xenobiotics; 121-79-9/Propyl Gallate

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