Structural Biology-Inspired Discovery of Novel KRAS-PDEδ Inhibitors

J Med Chem. 2017 Nov 22;60(22):9400-9406. doi: 10.1021/acs.jmedchem.7b01243. Epub 2017 Oct 3.

Abstract

Structural biology is a powerful tool for investigating the stereospecific interactions between a protein and its ligand. Herein, an unprecedented chiral binding pattern was observed for inhibitors of KRAS-PDEδ interactions. Virtual screening and X-ray crystallography studies revealed that two enantiomers of a racemic inhibitor could bind at different sites. Fragment-based drug design was used to identify highly potent PDEδ inhibitors that can be used as promising lead compounds for target validation and antitumor drug development.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Apoptosis / drug effects
  • Cell Line, Tumor
  • Crystallography, X-Ray
  • Cyclic Nucleotide Phosphodiesterases, Type 6 / antagonists & inhibitors*
  • Drug Design
  • Humans
  • Protein Multimerization
  • Proto-Oncogene Proteins p21(ras) / antagonists & inhibitors*
  • Quinazolinones / pharmacology*
  • Stereoisomerism

Substances

  • KRAS protein, human
  • Quinazolinones
  • PDE6D protein, human
  • Cyclic Nucleotide Phosphodiesterases, Type 6
  • Proto-Oncogene Proteins p21(ras)