Premium
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.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom