Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38α MAPK

PLoS One. 2017 Sep 11;12(9):e0184627. doi: 10.1371/journal.pone.0184627. eCollection 2017.

Abstract

In protein kinase research, identifying and addressing small molecule binding sites other than the highly conserved ATP-pocket are of intense interest because this line of investigation extends our understanding of kinase function beyond the catalytic phosphotransfer. Such alternative binding sites may be involved in altering the activation state through subtle conformational changes, control cellular enzyme localization, or in mediating and disrupting protein-protein interactions. Small organic molecules that target these less conserved regions might serve as tools for chemical biology research and to probe alternative strategies in targeting protein kinases in disease settings. Here, we present the structure-based design and synthesis of a focused library of 2-arylquinazoline derivatives to target the lipophilic C-terminal binding pocket in p38α MAPK, for which a clear biological function has yet to be identified. The interactions of the ligands with p38α MAPK was analyzed by SPR measurements and validated by protein X-ray crystallography.

MeSH terms

  • Binding Sites
  • Catalytic Domain
  • Crystallization
  • Drug Design*
  • Ligands
  • Models, Molecular*
  • Molecular Conformation
  • Nuclear Magnetic Resonance, Biomolecular
  • Protein Binding
  • Quantitative Structure-Activity Relationship
  • Quinazolines / chemical synthesis
  • Quinazolines / chemistry*
  • Quinazolines / metabolism
  • p38 Mitogen-Activated Protein Kinases / chemistry*
  • p38 Mitogen-Activated Protein Kinases / metabolism

Substances

  • Ligands
  • Quinazolines
  • p38 Mitogen-Activated Protein Kinases

Grants and funding

This work was co-funded by the German Federal Ministry for Education and Research (NGFNPlus and e:Med) (Grant No. BMBF 01GS08104, 01ZX1303C) and by the Deutsche Forschungsgemeinschaft (DFG). https://www.bmbf.de/en/index.html; http://www.dfg.de/. DR thanks the German federal state North Rhine Westphalia (NRW) and the European Union (European Regional Development Fund: Investing In Your Future) (EFRE-800400).