期刊
TOXICOLOGY LETTERS
卷 226, 期 2, 页码 132-139出版社
ELSEVIER IRELAND LTD
DOI: 10.1016/j.toxlet.2014.01.047
关键词
Glucocorticoid receptor; Molecular docking; Phthalates; Pyrethroid insecticide; Bisphenols
类别
资金
- young researcher
- program group Medicinal Chemistry: Drug Design, Synthesis and Evaluation of the Drugs [P1-0208]
Glucocorticoids are an essential part of the endocrine system that is responsible for a variety of functions such as regulation of immune activity, appropriate brain function, and fetal development. Disturbance of glucocorticoid signaling can lead to various cardiovascular, inflammatory, and autoimmune diseases, so the identification of chemicals that can modulate activity of the glucocorticoid receptor (GR) is crucial. In this study, molecular docking was utilized to find new agonists and antagonists of the GR. The best hits were further tested on the in vitro model of MDA-kb2 cells expressing luciferase activity in a GR-dependent manner. Nine new potential modulators of the receptor, belonging to six structurally diverse classes, were identified. Six of them, tetramethrin and cypermethrin, diethyl hexyl phthalate and diphenyl isophthalate, naphthol AS-OL and dicumyl peroxide, induced luciferase activity; while the other three, bisphenol P, bisphenol M, and Antioxidant 425, suppressed luciferase activity. Of the nine potential GR modulators, only bisphenol M displayed appreciable binding affinity for the receptor. (C) 2014 Elsevier Ireland Ltd. All rights reserved.
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