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Experimental Data Extraction and in Silico Prediction of the Estrogenic Activity of Renewable Replacements for Bisphenol A

Author

Listed:
  • Huixiao Hong

    (Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA)

  • Benjamin G. Harvey

    (Research Department, Chemistry Division, Naval Air Warfare Center Weapons Division, China Lake, Ridgecrest, CA 93555, USA)

  • Giuseppe R. Palmese

    (Department of Chemical and Biological Engineering, Drexel University, 3141 Chestnut St., Philadelphia, PA 19104, USA)

  • Joseph F. Stanzione

    (Department of Chemical Engineering, Rowan University, Glassboro, NJ 08028, USA)

  • Hui Wen Ng

    (Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA)

  • Sugunadevi Sakkiah

    (Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA)

  • Weida Tong

    (Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA)

  • Joshua M. Sadler

    (RDRL-WMM-C, Army Research Laboratory, 4600 Deer Creek Loop, Aberdeen Proving Ground, Aberdeen, MD 21005, USA)

Abstract

Bisphenol A (BPA) is a ubiquitous compound used in polymer manufacturing for a wide array of applications; however, increasing evidence has shown that BPA causes significant endocrine disruption and this has raised public concerns over safety and exposure limits. The use of renewable materials as polymer feedstocks provides an opportunity to develop replacement compounds for BPA that are sustainable and exhibit unique properties due to their diverse structures. As new bio-based materials are developed and tested, it is important to consider the impacts of both monomers and polymers on human health. Molecular docking simulations using the Estrogenic Activity Database in conjunction with the decision forest were performed as part of a two-tier in silico model to predict the activity of 29 bio-based platform chemicals in the estrogen receptor-α (ERα). Fifteen of the candidates were predicted as ER binders and fifteen as non-binders. Gaining insight into the estrogenic activity of the bio-based BPA replacements aids in the sustainable development of new polymeric materials.

Suggested Citation

  • Huixiao Hong & Benjamin G. Harvey & Giuseppe R. Palmese & Joseph F. Stanzione & Hui Wen Ng & Sugunadevi Sakkiah & Weida Tong & Joshua M. Sadler, 2016. "Experimental Data Extraction and in Silico Prediction of the Estrogenic Activity of Renewable Replacements for Bisphenol A," IJERPH, MDPI, vol. 13(7), pages 1-16, July.
    • Handle: RePEc:gam:jijerp:v:13:y:2016:i:7:p:705-:d:73796
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    References listed on IDEAS

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    1. Hui Wen Ng & Roger Perkins & Weida Tong & Huixiao Hong, 2014. "Versatility or Promiscuity: The Estrogen Receptors, Control of Ligand Selectivity and an Update on Subtype Selective Ligands," IJERPH, MDPI, vol. 11(9), pages 1-34, August.
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    Cited by:

    1. Sugunadevi Sakkiah & Tony Wang & Wen Zou & Yuping Wang & Bohu Pan & Weida Tong & Huixiao Hong, 2017. "Endocrine Disrupting Chemicals Mediated through Binding Androgen Receptor Are Associated with Diabetes Mellitus," IJERPH, MDPI, vol. 15(1), pages 1-17, December.

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    2. Sugunadevi Sakkiah & Tony Wang & Wen Zou & Yuping Wang & Bohu Pan & Weida Tong & Huixiao Hong, 2017. "Endocrine Disrupting Chemicals Mediated through Binding Androgen Receptor Are Associated with Diabetes Mellitus," IJERPH, MDPI, vol. 15(1), pages 1-17, December.

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