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Binding of iodinated contrast media (ICM) and their transformation products with hormone receptors: Are ICM the new EDCs?

Singh, Randolph R., Rajnarayanan, Rajendram, Aga, Diana S.
The Science of the total environment 2019 v.692 pp. 32-36
androgens, bioaccumulation, brain, computer simulation, endocrine system, endocrine-disrupting chemicals, estrogen receptors, fish, ligands, lipid content, peroxisome proliferator-activated receptor gamma, surface water, triiodothyronine
Iodinated contrast media (ICM) have been detected at high concentrations (as high as about 3 μg/L) in surface water systems, and recently in fish brains and gonad. The mismatch between the polarity of ICM and the high lipid content of brain raises questions on whether their bioaccumulation is receptor-mediated. Furthermore, the structural similarity of ICM to the natural thyroid hormones thyroxine and triiodothyronine suggest potential binding of ICM to nuclear receptors in the endocrine system. Therefore, an in silico approach based on Surflex-Dock module of SYBYL was used to investigate the molecular docking of selected ICM (diatrizoic acid, iohexol, iopamidol, and iopromide). These ICM showed interaction with nuclear receptors that play key roles in endocrine regulation, including the androgen and estrogen receptors. Furthermore, the results indicate peroxisome proliferator-activated receptor gamma (PPARg) as one of the viable targets in the endocrine disrupting potential of ICM with higher Cscores for the ICM and iopromide transformation products than the reference ligand for the receptor. The data obtained from in silico calculations showed stronger binding of iohexol to the transthyretin-binding pocket compared to the natural hormones, thyroxine and triiodothyronine, suggesting the potential of ICM to act as endocrine disrupting chemicals (EDCs) in the environment.