Experimental Data Extraction and in Silico Prediction of the Estrogenic Activity of Renewable Replacements for Bisphenol A
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 po...
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| Veröffentlicht in: | International journal of environmental research and public health 2016-07, Vol.13 (7), p.705 |
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| creator | Hong, Huixiao Harvey, Benjamin G Palmese, Giuseppe R Stanzione, Joseph F Ng, Hui Wen Sakkiah, Sugunadevi Tong, Weida Sadler, Joshua M |
| description | 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. |
| doi_str_mv | 10.3390/ijerph13070705 |
| format | Article |
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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. 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This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/). 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Gaining insight into the estrogenic activity of the bio-based BPA replacements aids in the sustainable development of new polymeric materials.</description><subject>Benzhydryl Compounds - chemistry</subject><subject>Benzhydryl Compounds - pharmacology</subject><subject>Binders</subject><subject>bio-based</subject><subject>Biological materials</subject><subject>Bisphenol A</subject><subject>BPA replacement</subject><subject>Computer Simulation</subject><subject>Datasets</subject><subject>endocrine disruption ER</subject><subject>Endocrine disruptors</subject><subject>Endocrine Disruptors - chemistry</subject><subject>Endocrine Disruptors - pharmacology</subject><subject>ENVIRONMENTAL SCIENCES</subject><subject>Environmental Sciences & Ecology</subject><subject>Epoxy resins</subject><subject>Estrogen Receptor alpha - drug effects</subject><subject>Estrogen receptors</subject><subject>Estrogenic activity</subject><subject>Estrogens</subject><subject>Exposure limits</subject><subject>Humans</subject><subject>Lignin</subject><subject>Molecular docking</subject><subject>Molecular Docking Simulation</subject><subject>Phenols - 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| subjects | Benzhydryl Compounds - chemistry Benzhydryl Compounds - pharmacology Binders bio-based Biological materials Bisphenol A BPA replacement Computer Simulation Datasets endocrine disruption ER Endocrine disruptors Endocrine Disruptors - chemistry Endocrine Disruptors - pharmacology ENVIRONMENTAL SCIENCES Environmental Sciences & Ecology Epoxy resins Estrogen Receptor alpha - drug effects Estrogen receptors Estrogenic activity Estrogens Exposure limits Humans Lignin Molecular docking Molecular Docking Simulation Phenols - chemistry Phenols - pharmacology Polymers Public, Environmental & Occupational Health Renewable resources Risk assessment Sustainable development Sustainable materials Xenoestrogens |
| title | Experimental Data Extraction and in Silico Prediction of the Estrogenic Activity of Renewable Replacements for Bisphenol A |
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