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[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.
Shavva, A G; Vlasova, K V; Tsogoeva, S B; Egorov, M S; Iakutseni, P P.
Afiliación
  • Shavva AG; Chemical Faculty, St. Petersburg State University, Universitetskii pr. 26, Staryi Petergof, St. Petersburg, 198504 Russia. nmr@paloma.spbu.ru
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.
Asunto(s)
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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
Buscar en Google
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