Receptor binding, estrogens

A widely used 3-D QSAR method that makes use of PLS is comparative molecular field analysis (CoMFA), in which a probe atom is used to calculate the steric and electronic fields at numerous points in a 3D lattice within which the molecules have been aligned. Poso et al. [56] used the technique to model the binding of coumarins to cytochrome P450 2A5, with similar results to those obtained by Bravi and Wikel [55]. Shi et al. [57] used it to model the estrogen receptor binding of a large diverse set of compounds, and Cavalli et al. [58] used it to develop a pharmacophore for hERG potassium... 

Korach, K.S., P. Sarver, K. Chae, J.A. McLachlan, and J.D. McKinney. 1988. Estrogen receptor-binding of polychlorinated hydroxybiphenyls conformationally restricted structural probes. Molec. Pharmacol. 33 120-126. 

Kumar V, Chambon P (1988) The estrogen receptor binds tightly to its responsive elements as a ligand-induced homodimer. Cell 55 145... 

Summary Statistics for Predictive Estrogen Receptor Binding Affinity Models... 

Task Statistical analysis for regions significantly enriched in estrogen receptor binding. 

G. L. Hammond, J.E. van Lier, F-18-labeled difluoroestradiols Preparation and preclinical evaluation as estrogen receptor-binding radiopharmaceuticals. Steroids 67 (2002) 765-775. 

Y. Seimbille, F. Benard, J. Rousseau, E. Pepin, A. Aliaga, G. Tessier, J.E. van Lier, Impact on estrogen receptor binding and target tissue uptake of [F-18]fluorine substitution at the 16-alpha-position of fulvestrant, Nucl. Med. Biol. 31 (2004) 691-698. 

Mecfianism of Action A nonsteroidal antiestrogen that competes with estradiol for estrogen-receptor binding sites in the breasts, uterus, and vagina. Therapeutic Effect Inhibits DNAsynthesis and estrogen response. 

Mekenyan, O., Walker, J.D. and Bradbury, S. (2003) Quantitative structure-activity relationship models for prediction of estrogen receptor binding affinity of structurally diverse chemicals. Environ. Toxicol. Chem., 22 (8), 1844-1854. 

Anstead, G.M., Carlson, K.E. and Katzenellenbogen, J.A. (1997) The estradiol pharmacophore ligand structure-estrogen receptor binding affinity relationships and a model for the receptor binding site. Steroids,... 

Shi, L.M., Xie, Q., Wu, J., Perkins, R., Walker, J.D., Branham, W. and Sheehan, D.M. (2002) Prediction of estrogen receptor binding for 58,000 chemicals using an integrated system of a tree-based model with structural alerts. Environ. Health Perspect., 110 (1), 29-36. 

Fig. 7.3. A dot plot (on the left) showing the staining of cells from a human breast tumor for two intracellular proteins. Cytokeratin-positivity marks tumor cells in the suspension, and estrogen receptor positivity on these cells indicates superior prognosis. The plot on the right shows a correlation (in 27 breast tumors) between the intensity of estrogen receptor staining by flow cytometry and the level of estrogen receptor binding (by radioligand binding assay). Modified from Ian Brotherick et al. (1995).

Tennant, M.K., D.S. Hill, J.C. Eldridge, L.T. Wetzel, C.B. Breckenridge, and J.T. Stevens. (1994b). Chloro-.v-triazinc antagonism of estrogen action Limited interaction with estrogen receptor binding. J. Toxicol. Environ. Health, 43 197-211. 

Bjerke DL, Brown TJ, MacLusky NJ, et al. 1994b. Partial demasculinization and feminization of sex behavior in male rats by in utero and lactational exposure to 2,3,7,8-tetrachlorodibenzo-p-dioxin is not associated with alterations in estrogen receptor binding or volumes of sexually differentiated brain nuclei. Toxicol Appl Pharmacol 127 258-267. 

Receptor-Mediated Toxicity QSARs for Estrogen Receptor Binding and Priority Setting of Potential... 

Bradbury, S.P., Mekenyan, O.G., and Ankley, G.T, Quantitative structure-activity relationships for polychlorinated hydroxybiphenyl estrogen receptor binding affinity an assessment of conformer flexibility, Environ. Toxicol. Chem., 15, 1945-1954, 1996. 

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