EDCs DataBank: 3D-Structure database of endocrine disrupting chemicals.

Endocrine disrupting chemicals (EDCs) are a group of compounds that affect the endocrine system, frequently found in everyday products and epidemiologically associated with several diseases. The purpose of this work was to develop EDCs DataBank, the only database of EDCs with three-dimensional structures. This database was built on MySQL using the EU list of potential endocrine disruptors and TEDX list. It contains the three-dimensional structures available on PubChem, as well as a wide variety of information from different databases and text mining tools, useful for almost any kind of research regarding EDCs. The web platform was developed employing HTML, CSS and PHP languages, with dynamic contents in a graphic environment, facilitating information analysis. Currently EDCs DataBank has 615 molecules, including pesticides, natural and industrial products, cosmetics, drugs and food additives, among other low molecular weight xenobiotics. Therefore, this database can be used to study the toxicological effects of these molecules, or to develop pharmaceuticals targeting hormone receptors, through docking studies, high-throughput virtual screening and ligand-protein interaction analysis. EDCs DataBank is totally user-friendly and the 3D-structures of the molecules can be downloaded in several formats. This database is freely available at http://edcs.unicartagena.edu.co.

[1]  Daniel Mamais,et al.  Occurrence and fate of endocrine disrupters in Greek sewage treatment plants. , 2008, Water research.

[2]  Carlos Sonnenschein,et al.  Endocrine disruptors: from Wingspread to environmental developmental biology , 2002, The Journal of Steroid Biochemistry and Molecular Biology.

[3]  J. Muncke,et al.  Endocrine disrupting chemicals and other substances of concern in food contact materials: An updated review of exposure, effect and risk assessment , 2011, The Journal of Steroid Biochemistry and Molecular Biology.

[4]  S. Safe,et al.  Endocrine disruptors and human health--is there a problem? An update. , 2000, Environmental health perspectives.

[5]  Igor Kuzmanovski,et al.  Prediction of toxicity and data exploratory analysis of estrogen-active endocrine disruptors using counter-propagation artificial neural networks. , 2010, Journal of molecular graphics & modelling.

[6]  D. Dix,et al.  The ToxCast program for prioritizing toxicity testing of environmental chemicals. , 2007, Toxicological sciences : an official journal of the Society of Toxicology.

[7]  Daniela Schuster,et al.  Virtual Screening as a Strategy for the Identification of Xenobiotics Disrupting Corticosteroid Action , 2012, PloS one.

[8]  Daniela Schuster,et al.  In silico methods in the discovery of endocrine disrupting chemicals , 2013, The Journal of Steroid Biochemistry and Molecular Biology.

[9]  P Wexler,et al.  TOXNET: an evolving web resource for toxicology and environmental health information. , 2001, Toxicology.

[10]  Thierry Langer,et al.  The UV-filter benzophenone-1 inhibits 17beta-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals. , 2010, Biochemical pharmacology.

[11]  Weida Tong,et al.  EADB: an estrogenic activity database for assessing potential endocrine activity. , 2013, Toxicological sciences : an official journal of the Society of Toxicology.

[12]  Arun Kumar,et al.  Pharmaceuticals, personal care products and endocrine-disrupting chemicals in U.S. surface and finished drinking waters: a proposed ranking system. , 2010, The Science of the total environment.

[13]  Alberto Mantovani,et al.  A new database for food safety: EDID (Endocrine disrupting chemicals - Diet Interaction Database). , 2008, Annali dell'Istituto superiore di sanita.

[14]  Lei Xu,et al.  The EDKB: an established knowledge base for endocrine disrupting chemicals , 2010, BMC Bioinformatics.

[15]  Catherine N. Norton,et al.  LigerCat: Using "MeSH Clouds" from Journal, Article, or Gene Citations to Facilitate the Identification of Relevant Biomedical Literature , 2009, AMIA.

[16]  A. Fernández-Alba,et al.  Analysis of synthetic endocrine-disrupting chemicals in food: a review. , 2012, Talanta.

[17]  Chris Morley,et al.  Open Babel: An open chemical toolbox , 2011, J. Cheminformatics.

[18]  Yanli Wang,et al.  PubChem: Integrated Platform of Small Molecules and Biological Activities , 2008 .

[19]  Dehua Li,et al.  Exposure to the endocrine disruptor nonylphenol alters structure and function of thyroid gland in rats , 2013, Regulatory Peptides.

[20]  Ann Richard,et al.  ACToR--Aggregated Computational Toxicology Resource. , 2008, Toxicology and applied pharmacology.

[21]  Kotoko Nakata,et al.  Development of the receptor database (RDB): application to the endocrine disruptor problem , 1999, Bioinform..

[22]  D Crews,et al.  Policy decisions on endocrine disruptors should be based on science across disciplines: a response to Dietrich et al. , 2013, Endocrinology.

[23]  A Lampen,et al.  Meeting report: international workshop on endocrine disruptors: exposure and potential impact on consumers health. , 2013, Regulatory toxicology and pharmacology : RTP.

[24]  John D Meeker,et al.  Exposure to environmental endocrine disrupting compounds and men's health. , 2010, Maturitas.

[25]  Z. Wang,et al.  Reprint of: Policy decisions on endocrine disruptors should be based on science across disciplines: A response to Dietrich, et al. , 2014, Frontiers in neuroendocrinology (Print).