Molecular design, synthesis and docking study of benz[b]oxepines and 12-oxobenzo[c]phenanthridinones as topoisomerase 1 inhibitors

Bioorg Med Chem Lett. 2009 May 1;19(9):2444-7. doi: 10.1016/j.bmcl.2009.03.058. Epub 2009 Mar 18.

Abstract

Benz[b]oxepines 4a-g and 12-oxobenzo[c]phenanthridines 5a-d were designed and synthesized as constrained forms of 3-arylisoquinolines through an intramolecular radical cyclization reaction. Radical cyclization of O-vinyl compounds preferentially led to the 7-endo-trig cyclization pathway to the benz[b]oxepines and 12-oxobenzo[c]phenanthridines through 6-exo-trig path as minor products. Among the synthesized compounds, benz[b]oxepine derivative 4e exhibited potent in vitro cytotoxicity against three different tumor cell lines, as well as topoisomerase 1 inhibitory activity. A Surflex-Dock docking study was performed to clarify the topoisomerase 1 activity of 4e.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antineoplastic Agents / chemistry
  • Antineoplastic Agents / pharmacology
  • Benzoxepins / chemical synthesis*
  • Benzoxepins / pharmacology
  • Camptothecin / chemistry
  • Cell Line, Tumor
  • Chemistry, Pharmaceutical / methods
  • DNA Topoisomerases, Type I / chemistry
  • Drug Design
  • Drug Screening Assays, Antitumor
  • Enzyme Inhibitors / chemical synthesis*
  • Enzyme Inhibitors / pharmacology
  • HeLa Cells
  • Humans
  • Models, Chemical
  • Molecular Conformation
  • Phenanthrenes / chemical synthesis*
  • Phenanthrenes / pharmacology
  • Protein Binding
  • Topoisomerase I Inhibitors

Substances

  • Antineoplastic Agents
  • Benzoxepins
  • Enzyme Inhibitors
  • Phenanthrenes
  • Topoisomerase I Inhibitors
  • phenanthridone
  • DNA Topoisomerases, Type I
  • Camptothecin