A model for thyroid hormone--receptor interactions.

T A Andrea; S W Dietrich; W J Murray; P A Kollman; E C Jorgensen; S Rothenberg

doi:10.1021/jm00189a002

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A model for thyroid hormone--receptor interactions.

T A Andrea·S W Dietrich·W J Murray·P A Kollman·E C Jorgensen·S Rothenberg

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Abstract

Theoretical electronic structure calculations on the thyroid hormones and analogues, as well as model hormone--receptor interactions, have been carried out. These studies (a) support the concept that the 4'-OH group is a H-bond donor to the in vivo nuclear receptor and suggest that at the receptor this OH group is trans to the 3' (distal) substituent; (b) indicate that there is an important intramolecular interaction between 3' and 4' substituents, and those 3' substituents that most favor both 4' OH orientation trans to the 3' group and a more acidic OH group substantially increase binding and biological activity; and (c) support the concept that there is a direct correlation between the conformational free energy of the aromatic rings and biological activity.

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Animals In Vitro Techniques Models, Theoretical Molecular Conformation Phenols Rats Receptors, Cell Surface Structure-Activity Relationship Thyroid Hormones Water Journal Article Research Support, U.S. Gov't, P.H.S.

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T A Andrea, S W Dietrich, W J Murray, P A Kollman, E C Jorgensen, S Rothenberg. 1979. A model for thyroid hormone--receptor interactions.. https://doi.org/10.1021/jm00189a002

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