Synthesis and evaluation of isomeric (17alpha,20E)-11beta-methoxy-21-(trifluoromethylphenyl)-19-norpregna-1,3,5(10),20-tetraene-3,17beta-diols as ERalpha-hormone binding domain ligands: effect of the methoxy group on receptor binding and uterotrophic growth

J Med Chem. 2007 Feb 8;50(3):472-9. doi: 10.1021/jm060940f.

Abstract

In this study we have introduced the 11beta-methoxy group, a substituent known to increase in vivo potency in other steroidal estrogens, into the (17alpha,20E)-21-(trifluoromethylphenyl)-19-norpregna-1,3,5(10),20-tetraene-3,17beta-diols: (trifluoromethylphenyl)vinyl estradiols. Receptor binding, using the ERalpha-HBD, indicated that the 11beta-methoxy group had little effect on the relative binding affinity of the target compounds compared to the corresponding 11beta-unsubstituted analogs, however, the 11beta-methoxy derivatives were significantly more potent in stimulating uterotrophic growth in immature female rats. Molecular modeling studies suggest that while the 11beta-methoxy group does not contribute significantly to the overall binding energy of the ligand-ERalpha-HBD complex, it stabilizes residues associated with the coregulator protein binding site. Such effects would influence the dynamics of subsequent events, such as transcription and biological responses.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Animals
  • Binding Sites
  • Binding, Competitive
  • Estrogen Receptor alpha / chemistry
  • Estrogen Receptor alpha / metabolism*
  • Estrogens / chemical synthesis*
  • Estrogens / chemistry
  • Estrogens / pharmacology
  • Female
  • Ligands
  • Models, Molecular
  • Norpregnatrienes / chemical synthesis*
  • Norpregnatrienes / chemistry
  • Norpregnatrienes / pharmacology
  • Protein Structure, Tertiary
  • Radioligand Assay
  • Rats
  • Stereoisomerism
  • Structure-Activity Relationship
  • Uterus / anatomy & histology
  • Uterus / drug effects*

Substances

  • Estrogen Receptor alpha
  • Estrogens
  • Ligands
  • Norpregnatrienes