The Open Bioactive Compounds Journal
2008, 1 : 13-17Published online 2008 July 10. DOI: 10.2174/1874847300801010013
Publisher ID: TOBCJ-1-13
RESEARCH ARTICLE
Non-Intercalative Triterpenoid Inhibitors of Topoisomerase II: A Molecular Docking Study
Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA
* Address correspondence to this author at the Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA; Tel: 256-824-6519; Fax: 256-824-6349; E-mail: wsetzer@chemistry.uah.edu
* Address correspondence to this author at the Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA; Tel: 256-824-6519; Fax: 256-824-6349; E-mail: wsetzer@chemistry.uah.edu
ABSTRACT
Theoretical flexible docking studies were carried out on a number of triterpenoids previously shown to be inhibitors of topoisomerase II in order to assess the nature of binding of these non-intercalative inhibitors to the enzyme. The molecular docking results suggest that most of the triterpenoids preferentially bind to the DNA binding site of topoisomerase II, while a few also bind to the ATP binding site. These results provide some insight into the mode of activity of these cytotoxic natural products.