[Molecular model of binding of estradiol and 8-isoestradiol with estrogen alpha-receptor]. / Izuchenie sviazyvaniia éstradiola i 8-isoéstradiola s al'fa-retseptorom éstrogenov metodom moleculiarnogo modelirovaniia.
Bioorg Khim
; 28(3): 236-41, 2002.
Article
en Ru
| MEDLINE
| ID: mdl-12077849
ABSTRACT
The complexes of the estrogen alpha-receptor with estradiol and 8-isoestradiol were comparatively analyzed. The computations of ligand-receptor complexes, carried out using the FLEXX program, allowed us to propose a model for the binding of the analogues of 8-isoestradiol. It was found that rings C and D of estradiol and 8-isoestradiol are similarly arranged in the ligand-binding pocket and coincide upon the superposition of the corresponding ligand-receptor complexes, whereas rings A and B do not coincide. The oxygen functions in position 17 of the estradiol analogues of both series coincide upon superposition, whereas the phenol 3-hydroxyl groups are 0.05 A apart. A comparison of the predicted biological properties of modified estradiol analogues of the natural and 8-isoseries with the available experimental data revealed their similarity. Synthetic 2-acetyl analogues of 8-isoestrogens were found to have no uterotropic activity, which is also consistent with the proposed model.
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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Receptores de Estrógenos
/
Estradiol
Tipo de estudio:
Prognostic_studies
Límite:
Animals
Idioma:
Ru
Revista:
Bioorg Khim
Año:
2002
Tipo del documento:
Article