Conformational analyses of thiirane-based gelatinase inhibitors

Bioorg Med Chem Lett. 2008 May 15;18(10):3064-7. doi: 10.1016/j.bmcl.2007.11.131. Epub 2007 Dec 5.

Abstract

SB-3CT is a thiirane-containing inhibitor of the gelatinase class of matrix metalloprotease enzymes. In support of the mechanistic study of this inhibition, the conformational analyses of SB-3CT (and of two methyl-substituted derivatives) were undertaken using X-ray crystallography and molecular dynamics simulation.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Computer Simulation
  • Crystallography, X-Ray
  • Enzyme Inhibitors / chemistry*
  • Enzyme Inhibitors / pharmacology
  • Gelatinases / antagonists & inhibitors*
  • Gelatinases / chemistry
  • Heterocyclic Compounds, 1-Ring / chemistry
  • Heterocyclic Compounds, 1-Ring / pharmacology
  • Models, Molecular
  • Molecular Conformation
  • Quantum Theory
  • Sulfides / chemistry*
  • Sulfides / pharmacology
  • Sulfones / chemistry
  • Sulfones / pharmacology

Substances

  • Enzyme Inhibitors
  • Heterocyclic Compounds, 1-Ring
  • SB 3CT compound
  • Sulfides
  • Sulfones
  • ethylene sulfide
  • Gelatinases