2-difluoromethyloestrone 3-O-sulphamate, a highly potent steroid sulphatase inhibitor

Biochem Biophys Res Commun. 2004 Apr 23;317(1):169-75. doi: 10.1016/j.bbrc.2004.03.023.

Abstract

Steroid sulphatase is a target enzyme of growing therapeutic importance. The synthesis and in vitro biological evaluation of three novel 2-substituted analogues of oestrone 3-O-sulphamate (EMATE), an established steroid sulphatase inhibitor, are described. One inhibitor, 2-difluoromethyloestrone 3-O-sulphamate (6), was found to have an IC50 of 100 pM and be some 90-fold more potent than EMATE in inhibiting steroid sulphatase activity in a placental microsomal preparation, rendering this agent the most potent steroidal STS inhibitor in vitro reported to date. Lowering of the pKa value of the leaving parent steroid phenol by the 2-difluoromethyl group during irreversible enzyme sulphamoylation most likely facilitates the potent inactivation of steroid sulphatase by (6). However, our preliminary molecular docking studies using the X-ray crystal structure of steroid sulphatase suggest that F.......H interactions between the 2-difluoromethyl group of (6) and hydrogen bond donor residues lining the catalytic site of STS might also contribute to the high potency observed for (6).

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Enzyme Inhibitors / chemistry
  • Enzyme Inhibitors / pharmacology*
  • Estrone / analogs & derivatives
  • Estrone / chemistry
  • Estrone / pharmacology*
  • Humans
  • Hydrogen Bonding
  • Inhibitory Concentration 50
  • Microsomes / enzymology
  • Models, Molecular
  • Placenta / enzymology
  • Steryl-Sulfatase / antagonists & inhibitors*

Substances

  • 2-difluoromethyloestrone 3-O-sulfamate
  • Enzyme Inhibitors
  • Estrone
  • Steryl-Sulfatase