AI Article Synopsis
- A new small molecule inhibitor targeting anthrax lethal factor was identified through high-throughput screening methods.
- Using molecular docking and structure-activity relationship studies, the most promising compounds were evaluated for their effectiveness and selectivity in lab assays.
- Two compounds were chosen for initial in vivo studies based on their ADME properties, laying groundwork for future anti-anthrax treatment developments.
Article Abstract
We report on the identification of a novel small molecule inhibitor of anthrax lethal factor using a high-throughput screening approach. Guided by molecular docking studies, we carried out structure-activity relationship (SAR) studies and evaluated activity and selectivity of most promising compounds in in vitro enzyme inhibition assays and cellular assays. Selected compounds were further analyzed for their in vitro ADME properties, which allowed us to select two compounds for further preliminary in vivo efficacy studies. The data provided represents the basis for further pharmacology and medicinal chemistry optimizations that could result in novel anti-anthrax therapies.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2730741 | PMC |
| http://dx.doi.org/10.1016/j.bmc.2009.03.040 | DOI Listing |
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