Models for the binding of amiodarone to the thyroid hormone receptor.
J Comput Aided Mol Des
; 6(1): 19-31, 1992 Feb.
Article
en En
| MEDLINE
| ID: mdl-1583537
ABSTRACT
The antiarrhythmic drug amiodarone has recently been characterized as the first known thyroid hormone antagonist. Its mode of interaction with the thyroid hormone receptor is therefore of interest. A computational analysis of the conformational flexibility of amiodarone using molecular mechanics and the semiempirical molecular orbital method AM1 has been performed. The molecular mechanics studies show that the low-energy conformations of the benzoylbenzofuran portion of amiodarone can be grouped into 4 distinct classes, while the diethylaminoethoxy side chain is extremely flexible. Conformers representative of the 4 low-energy classes were fitted to an extended thyroid hormone receptor model. Four independent modes in which amiodarone could bind to the thyroid hormone receptor site were evaluated.
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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Receptores de Hormona Tiroidea
/
Amiodarona
Idioma:
En
Revista:
J Comput Aided Mol Des
Asunto de la revista:
BIOLOGIA MOLECULAR
/
ENGENHARIA BIOMEDICA
Año:
1992
Tipo del documento:
Article
País de afiliación:
Australia