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Toxicology. 2015 Jan 2;327:87-94. doi: 10.1016/j.tox.2014.11.006. Epub 2014 Nov 25.

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

Author information

1
Environmental and Computational Chemistry Group, School of Pharmaceutical Sciences, University of Cartagena, Campus of Zaragocilla, Cartagena, Bolivar 130015, Colombia. Electronic address: dmontesg@unicartagena.edu.co.
2
Environmental and Computational Chemistry Group, School of Pharmaceutical Sciences, University of Cartagena, Campus of Zaragocilla, Cartagena, Bolivar 130015, Colombia. Electronic address: joliverov@unicartagena.edu.co.

Abstract

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.

KEYWORDS:

Computational toxicology; Database; Endocrine disruptor; Virtual screening; Xenobiotic

PMID:
25451822
DOI:
10.1016/j.tox.2014.11.006
[Indexed for MEDLINE]

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