Evaluation and Binding‐Mode Prediction of Thiopyrone‐Based Inhibitors of Anthrax Lethal Factor

Abstract

Lethal weapon: Heterocyclic chelators have been identified for use in anthrax lethal factor inhibitors (LFi). A complete LFi (AM-2S, shown), which consists of a thiopyrone chelator and a simple biphenyl backbone, has an IC50 value in the low micromolar range. Potential binding modes for AM-2S were computationally examined, and the importance of a molecular surface solvent–solute boundary in such studies was demonstrated. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2452/2006/z600102_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.