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Conformational Flexibility and Halogen Bonding in Thyroid Hormones and Their Metabolites

Mondal, Santanu and Mugesh, Govindasamy (2016) Conformational Flexibility and Halogen Bonding in Thyroid Hormones and Their Metabolites. In: CRYSTAL GROWTH & DESIGN, 16 (10). pp. 5896-5906.

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Official URL: http://dx.doi.org/10.1021/acs.cgd.6b00945


Iodothyronamines (TAMs) are endogenous thyroid hormone (TH) metabolites, which are proposed to be biosynthesized by decarboxylation of the beta-alanine side chain of THs. Iodothyronine deiodinases (DIOs) mediate phenolic and tyrosyl ring deiodinations of thyroid hormones and play an important role in thyroid hormone homeostasis. These enzymes also accept iodothyronamines as substrates for deiodination, but the binding affinities of TAMs to DIOs are lower than that of THs. In this paper, we report, for the first time, the formation of halogen bonding in various iodothyronamines by using single crystal X-ray studies. We also describe the conformational changes that take place in the structures of THs and TAMs upon deiodination. Density functional theory calculations were performed to understand the halogen bonded assembly and their biological implications.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 03 Dec 2016 06:23
Last Modified: 03 Dec 2016 06:23
URI: http://eprints.iisc.ac.in/id/eprint/55274

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