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Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach.

ABSTRACT: 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.

SUBMITTER: Amadasi A

PROVIDER: S-EPMC2758355 | biostudies-literature | 2009 Jan

REPOSITORIES: biostudies-literature

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Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach.

Amadasi Alessio A Mozzarelli Andrea A Meda Clara C Maggi Adriana A Cozzini Pietro P

Chemical research in toxicology 20090101 1

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 vit ...[more]

PMID: 19063592

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Project description:Sex hormone disruptors (xenoestrogens) are a global concern due to their potential toxicity. However, to date, there has been no study to investigate the presence of xenoestrogen pollutants in the Jordanian water system. Samples in triplicates were collected from six locations in Jordan, including dams, surface water, tap or faucet water, and filtered water (drinking water-local company). Xenoestrogens were then extracted and evaluated with a yeast estrogen screen utilizing Saccharomyces cerevisiae. Later, possible pollutants were mined using ultrahigh-performance liquid chromatography (UPLC) coupled with a Bruker impact II Q-TOF-MS. Possible hits were identified using MetaboScape software (4000 compounds), which includes pesticide, pharmaceutical pollutant, veterinary drug, and toxic compound databases and a special library of 75 possible xenoestrogens. The presence of xenoestrogens in vegetable samples collected from two different locations was also investigated. The total estrogen equivalents according to the YES system were 2.9 ± 1.2, 9.5 ± 5, 2.5 ± 1.5, 1.4 ± 0.9 ng/L for King Talal Dam, As-Samra Wastewater Treatment Plant, King Abdullah Canal, and tap water, respectively. In Almujeb Dam and drinking water, the estrogenic activity was below the detection limit. Numbers of identified xenoestrogens were: As-Samra Wastewater Treatment Plant 27 pollutants, King Talal Dam 20 pollutants, Almujeb Dam 10 pollutants, King Abdullah Canal 16 pollutants, Irbid tap water 32 pollutants, Amman tap water 30 pollutants, drinking water 3 pollutants, and vegetables 7 pollutants. However, a large number of compounds remained unknown. Xenoestrogen pollutants were detected in all tested samples, but the total estrogenic capacities were within the acceptable range. The major source of xenoestrogen pollutants was agricultural resources. Risk evaluations for low xenoestrogen activity should be taken into account, and thorough pesticide monitoring systems and regular inspections should also be established.

Dataset Information

Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach.

Publications

Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach.

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