A model for thyroid hormone--receptor interactions.
J Med Chem, 1979/3;22(3):221-32.
Andrea TA, Dietrich SW, Murray WJ, Kollman PA, Jorgensen EC, Rothenberg S
PMID: 218011
Impact factor: 8.039
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.
MeSH terms
Animals; In Vitro Techniques; Models, Theoretical; Molecular Conformation; Phenols; Rats; Receptors, Cell Surface; Structure-Activity Relationship; Thyroid Hormones; Water
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