Mechanism of Thyroxine Deiodination by Naphthyl-Based Iodothyronine Deiodinase Mimics and the Halogen Bonding Role: A DFT Investigation

This paper deals with a systematic density functional theory (DFT) study aiming to unravel the mechanism of the thyroxine (T4) conversion into 3,3′,5‐triiodothyronine (rT3) by using different bio‐inspired naphthyl‐based models, which are able to reproduce the catalytic functions of the type‐3 deiodi...

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Veröffentlicht in:	Chemistry : a European journal 2015-06, Vol.21 (23), p.8554-8560
Hauptverfasser:	Fortino, Mariagrazia, Marino, Tiziana, Russo, Nino, Sicilia, Emilia
Format:	Artikel
Sprache:	eng
Schlagworte:	amino acids Biomimetics bioorganic chemistry Bonding Chemistry Conversion density functional calculations enzyme models Halogens Imidazole iodine Mathematical models Residues Thyroxine
Online-Zugang:	Volltext
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