title: Experimental Data Extraction and in Silico Prediction of the Estrogenic Activity of Renewable Replacements for Bisphenol A.
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.
authors.affiliation: Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA. huixiao.hong@fda.hhs.gov.
authors.forename: Huixiao
authors.initials: H
authors.lastname: Hong
authors.affiliation: Research Department, Chemistry Division, Naval Air Warfare Center Weapons Division, China Lake, Ridgecrest, CA 93555, USA. benjamin.g.harvey@navy.mil.
authors.forename: Benjamin G
authors.initials: BG
authors.lastname: Harvey
authors.affiliation: Department of Chemical and Biological Engineering, Drexel University, 3141 Chestnut St., Philadelphia, PA 19104, USA. grp27@drexel.edu.
authors.forename: Giuseppe R
authors.initials: GR
authors.lastname: Palmese
authors.affiliation: Department of Chemical Engineering, Rowan University, Glassboro, NJ 08028, USA. stanzione@rowan.edu.
authors.forename: Joseph F
authors.initials: JF
authors.lastname: Stanzione
authors.affiliation: Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA. ng.huiwen@yahoo.com.
authors.forename: Hui Wen
authors.initials: HW
authors.lastname: Ng
authors.affiliation: Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA. Suguna.Sakkiah@fda.hhs.gov.
authors.forename: Sugunadevi
authors.initials: S
authors.lastname: Sakkiah
authors.affiliation: 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@fda.hhs.gov.
authors.forename: Weida
authors.initials: W
authors.lastname: Tong
authors.affiliation: RDRL-WMM-C, Army Research Laboratory, 4600 Deer Creek Loop, Aberdeen Proving Ground, Aberdeen, MD 21005, USA. joshua.m.sadler4@mail.mil.
authors.forename: Joshua M
authors.initials: JM
authors.lastname: Sadler
mesh_terms: D001559:Benzhydryl Compounds / Q000737:chemistry / Q000494:pharmacology*; D003198:Computer Simulation; D052244:Endocrine Disruptors / Q000737:chemistry / Q000494:pharmacology*; D047628:Estrogen Receptor alpha / Q000187:drug effects*; D006801:Humans; D062105:Molecular Docking Simulation; D010636:Phenols / Q000737:chemistry / Q000494:pharmacology*; D000098826:Bisphenol A Compounds
chemical_list: D001559:Benzhydryl Compounds; D052244:Endocrine Disruptors; D047628:Estrogen Receptor alpha; D010636:Phenols; C506487:ESR1 protein, human; C006780:bisphenol A; D000098826:Bisphenol A Compounds
keywords: BPA replacement; bio-based; endocrine disruption ER