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Evaluation and Binding‐Mode Prediction of Thiopyrone‐Based Inhibitors of Anthrax Lethal Factor
Author(s) -
Lewis Jana A.,
Mongan John,
McCammon J. Andrew,
Cohen Seth M.
Publication year - 2006
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.200600102
Subject(s) - biphenyl , factor (programming language) , chemistry , computational biology , combinatorial chemistry , boundary (topology) , ic50 , bacillus anthracis , solvent , stereochemistry , computer science , in vitro , biochemistry , biology , genetics , mathematics , organic chemistry , bacteria , programming language , mathematical analysis
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 IC 50 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.