Halogen Bonding: A Computational Chemistry Investigation of the Interaction between Thyroid Hormone and Deiodinase

Halogen bonding is a noncovalent interaction that continues to garner interest among the scientific community. Investigation of halogen bonds in biological contexts typically revolves around rational drug design for developing therapeutics. However, halogen bonding may be occurring naturally in our body every day. Thyroid hormone and its regulating enzyme, iodothyronine deiodinase, show promising results for a halogen bonding interaction that happens during catalysis. Prior work has examined the interaction between the iodine of thyroid hormone and the selenium of iodothyronine deiodinase. However, this study is the first of its kind to use computational chemistry methods to analyze the halogen bond using the complete enzyme/ligand complex. While halogen bonding between thyroid hormone and deiodinase cannot be confirmed from this study, a more complex picture has been painted that alludes to the existence of such electrostatic interaction