Discovery of covalent enzyme inhibitors using virtual docking of covalent fragments.
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ABSTRACT:
SUBMITTER: Chowdhury SR
PROVIDER: S-EPMC6319256 | biostudies-literature | 2019 Jan
REPOSITORIES: biostudies-literature
Publications
Discovery of covalent enzyme inhibitors using virtual docking of covalent fragments.
Chowdhury Sandipan Roy SR Kennedy Steven S Zhu Kai K Mishra Rama R Chuong Patrick P Nguyen Alyssa-Uyen AU Kathman Stefan G SG Statsyuk Alexander V AV
Bioorganic & medicinal chemistry letters 20181109 1
Here we present a virtual docking screen of 1648 commercially available covalent fragments, and identified covalent inhibitors of cysteine protease cathepsin L. These inhibitors did not inhibit closely related protease cathepsin B. Thus, we have established virtual docking of covalent fragments as an approach to discover covalent enzyme inhibitors. ...[more]
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