Journal
ZEBRAFISH
Volume 13, Issue 5, Pages 466-+Publisher
MARY ANN LIEBERT, INC
DOI: 10.1089/zeb.2016.1261
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Funding
- National Science Centre (NCN) [2013/11/D/NZ7/02346]
- Interdisciplinary Center for Mathematical and Computational Modeling (ICM) at Warsaw University [G14-6]
- FishMed project within the EU [316125]
- Polish Ministry of Science and Higher education
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Bisphenol A (BPA) acts as an endocrine-disrupting compound even at a low concentration. Degradation of BPA could lead to the formation of toxic products. In this study, we compare the toxicity of BPA and seven intermediate products of its degradation. The accuracy of three molecular docking programs (Surflex, Autodock, and Autodock Vina) in predicting the binding affinities of selected compounds to human (ER alpha, ER beta, and ERR gamma) and zebrafish (ER alpha, ERR gamma A, and ERR gamma B) estrogen and estrogen-related receptors was evaluated. The docking experiments showed that 4-isopropylphenol could have similar toxicity to that of BPA due to its high affinity to ERR gamma and ERR gamma B and high octanol-water partitioning coefficient. The least toxic compounds were hydroquinone and phenol. Those compounds as well as BPA were screened in the zebrafish (Danio rerio) embryo test. 4-isopropylphenol had the strongest toxic effect on zebrafish embryos and caused 100% lethality shortly after exposure. BPA caused the delay in development, multiple deformations, and low heartbeats (30 bps), whereas hydroquinone had no impact on the development of the zebrafish embryo. Thus, the results of zebrafish screening are in good agreement with our docking experiment. The molecular docking could be used to screen the toxicity of other xenoestrogens and their products of degradation.
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