New trifluoromethyl ketones as potent inhibitors of esterases: 19F NMR spectroscopy of transition state analog complexes and structure-activity relationships

Biochem Biophys Res Commun. 1996 Sep 4;226(1):287-92. doi: 10.1006/bbrc.1996.1347.

Abstract

A variety of trifluoromethyl ketones (TFMKs) have been studied as inhibitors of the antennal esterases of the Egyptian armyworm Spodoptera littoralis. The chemicals behaved as tight slow-binding inhibitors, the beta-thio derivatives being the most potent ones, particularly 3-octylthio-1,1,1-trifluoropropan-2-one (OTFP) with an IC50 of 0.08 microM. Other TFMKs, containing a propenyl group at the non-polar end of the molecule as in the natural pheromone structure (compounds 4, 8 and 9), were also notably active. Correlation studies of inhibition with lipophilicity (log P) indicated that the optimum log P values for activity of the beta-thio compounds are in the range of 3.03-5.11, while a higher lipophilicity (range 5.37-5.89) was required among the devoid of sulfur ketones. 19F NMR studies, carried out with OTFP, showed that the inhibitor binds the enzyme in a reversible manner, forming an adduct (probably a hemiacetal) of tetrahedral geometry with the active site of the enzyme. To our knowledge, this is the first time that such a study on a natural esterase extract has been undertaken.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Acetone / analogs & derivatives*
  • Acetone / chemistry
  • Acetone / pharmacology
  • Animals
  • Enzyme Inhibitors / chemistry
  • Enzyme Inhibitors / pharmacology*
  • Esterases / antagonists & inhibitors*
  • Fluorine
  • Insecta
  • Magnetic Resonance Spectroscopy
  • Male
  • Structure-Activity Relationship

Substances

  • Enzyme Inhibitors
  • Acetone
  • Fluorine
  • 3-octylthio-1,1,1-trifluoro-2-propanone
  • Esterases