Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket

J Med Chem. 2014 Jul 24;57(14):5949-64. doi: 10.1021/jm5001979. Epub 2014 Jul 8.

Abstract

Structure-activity relationship investigations conducted at the 5-position of the N-pyridine ring of a series of N-arylsulfonyl-N'-2-pyridinyl-piperazines led to the identification of a novel bis-pyridinyl piperazine sulfonamide (51) that was a potent disruptor of the glucokinase-glucokinase regulatory protein (GK-GKRP) interaction. Analysis of the X-ray cocrystal of compound 51 bound to hGKRP revealed that the 3-pyridine ring moiety occupied a previously unexplored binding pocket within the protein. Key features of this new binding mode included forming favorable contacts with the top face of the Ala27-Val28-Pro29 ("shelf region") as well as an edge-to-face interaction with the Tyr24 side chain. Compound 51 was potent in both biochemical and cellular assays (IC50=0.005 μM and EC50=0.205 μM, respectively) and exhibited acceptable pharmacokinetic properties for in vivo evaluation. When administered to db/db mice (100 mg/kg, po), compound 51 demonstrated a robust pharmacodynamic effect and significantly reduced blood glucose levels up to 6 h postdose.

MeSH terms

  • Binding Sites / drug effects
  • Carrier Proteins / antagonists & inhibitors*
  • Carrier Proteins / chemistry
  • Carrier Proteins / metabolism
  • Crystallography, X-Ray
  • Dose-Response Relationship, Drug
  • Glucokinase / antagonists & inhibitors*
  • Glucokinase / chemistry
  • Glucokinase / metabolism*
  • Humans
  • Models, Molecular
  • Molecular Conformation
  • Piperazines / chemical synthesis
  • Piperazines / chemistry
  • Piperazines / pharmacology*
  • Protein Binding / drug effects
  • Pyridines / chemistry
  • Small Molecule Libraries / chemical synthesis
  • Small Molecule Libraries / chemistry
  • Small Molecule Libraries / pharmacology*
  • Structure-Activity Relationship

Substances

  • Carrier Proteins
  • Piperazines
  • Pyridines
  • Small Molecule Libraries
  • glucokinase regulatory protein
  • Glucokinase
  • pyridine