Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors

Bioorg Med Chem Lett. 2008 May 1;18(9):2990-5. doi: 10.1016/j.bmcl.2008.03.056. Epub 2008 Mar 22.

Abstract

Non-nucleoside inhibitors of HCV NS5b RNA polymerase were discovered by a fragment-based lead discovery approach, beginning with crystallographic fragment screening. The NS5b binding affinity and biochemical activity of fragment hits and inhibitors was determined by surface plasmon resonance (Biacore) and an enzyme inhibition assay, respectively. Crystallographic fragment screening hits with approximately 1-10mM binding affinity (K(D)) were iteratively optimized to give leads with approximately 200nM biochemical activity and low microM cellular activity in a Replicon assay.

MeSH terms

  • Antiviral Agents / chemical synthesis
  • Antiviral Agents / therapeutic use*
  • Binding Sites
  • Crystallography, X-Ray
  • DNA-Directed RNA Polymerases / antagonists & inhibitors*
  • Enzyme Activation
  • Hepacivirus / chemistry*
  • Hepatitis C / enzymology*
  • Structure-Activity Relationship
  • Surface Plasmon Resonance
  • Viral Nonstructural Proteins / chemistry
  • Viral Nonstructural Proteins / pharmacology*
  • Virus Replication / physiology

Substances

  • Antiviral Agents
  • Viral Nonstructural Proteins
  • NS-5 protein, hepatitis C virus
  • DNA-Directed RNA Polymerases