The identification of novel PLC-gamma inhibitors using virtual high throughput screening

Bioorg Med Chem. 2009 Apr 15;17(8):3169-76. doi: 10.1016/j.bmc.2009.02.049. Epub 2009 Mar 3.

Abstract

Phospholipase C-gamma (PLC-gamma) has been identified as a possible biological target for anticancer drug therapy but suitable inhibitors are lacking. Therefore, in order to identify active compounds (hits) virtual high throughput screening was performed. The crystal structure of the PLC-delta isoform was used as a model docking scaffold since no crystallographic data are available on its gamma counterpart. A pilot screen was performed using approximately 9.2x10(4) compounds, where the robustness of the methodology was tested. This was followed by the main screening effort where approximately 4.4x10(5) compounds were used. In both cases, plausible compounds were identified (virtual hits) and a selection of these was experimentally tested. The most potent compounds were in the single digit micro-molar range as determined from the biochemical (Flashplate) assay. This translated into approximately 15 microM in a functional assay in cells. About 30% of the virtual hits showed activity against PLC-gamma (IC(50)<50 microM).

MeSH terms

  • Amino Acid Sequence
  • Cell Line, Tumor
  • Combinatorial Chemistry Techniques / methods
  • Drug Design
  • Drug Evaluation, Preclinical / methods
  • Enzyme Inhibitors / chemistry*
  • Enzyme Inhibitors / pharmacology
  • Humans
  • Inhibitory Concentration 50
  • Molecular Structure
  • Phospholipase C gamma / antagonists & inhibitors*
  • Structure-Activity Relationship
  • Substrate Specificity

Substances

  • Enzyme Inhibitors
  • Phospholipase C gamma