Identification of non-peptide malignant brain tumor (MBT) repeat antagonists by virtual screening of commercially available compounds

J Med Chem. 2010 Nov 11;53(21):7625-31. doi: 10.1021/jm1007374.

Abstract

The malignant brain tumor (MBT) repeat is an important epigenetic-code "reader" and is functionally associated with differentiation, gene silencing, and tumor suppression. (1-3) Small molecule probes of MBT domains should enable a systematic study of MBT-containing proteins and potentially reveal novel druggable targets. We designed and applied a virtual screening strategy that identified potential MBT antagonists in a large database of commercially available compounds. A small set of virtual hits was purchased and submitted to experimental testing. Nineteen of the purchased compounds showed a specific dose-dependent protein binding and will provide critical structure-activity information for subsequent lead generation and optimization.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antineoplastic Agents / chemistry*
  • Chromosomal Proteins, Non-Histone
  • Databases, Factual
  • Epigenesis, Genetic
  • High-Throughput Screening Assays
  • Humans
  • Models, Molecular
  • Neoplasm Proteins / antagonists & inhibitors
  • Neoplasm Proteins / chemistry*
  • Neoplasm Proteins / genetics
  • Protein Structure, Tertiary
  • Quantitative Structure-Activity Relationship*
  • Repressor Proteins
  • Stereoisomerism
  • Tumor Suppressor Proteins

Substances

  • Antineoplastic Agents
  • Chromosomal Proteins, Non-Histone
  • L3MBTL1 protein, human
  • Neoplasm Proteins
  • Repressor Proteins
  • Tumor Suppressor Proteins