SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase.

Zheng, Qinheng; Woehl, Jordan L; Kitamura, Seiya; Santos-Martins, Diogo; Smedley, Christopher J; Li, Gencheng; Forli, Stefano; Moses, John E et al. · Proc Natl Acad Sci U S A · 2019

basic_science · Level V

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Abstract

Sulfur fluoride exchange (SuFEx) has emerged as the new generation of click chemistry. We report here a SuFEx-enabled, agnostic approach for the discovery and optimization of covalent inhibitors of human neutrophil elastase (hNE). Evaluation of our ever-growing collection of SuFExable compounds toward various biological assays unexpectedly revealed a selective and covalent hNE inhibitor: benzene-1,2-disulfonyl fluoride. Synthetic derivatization of the initial hit led to a more potent agent, 2-(fluorosulfonyl)phenyl fluorosulfate with IC<sub>50</sub> 0.24 μM and greater than 833-fold selectivity over the homologous neutrophil serine protease, cathepsin G. The optimized, yet simple benzenoid probe only modified active hNE and not its denatured form.

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