Discovery of covalent enzyme inhibitors using virtual docking of covalent fragments.

ABSTRACT: 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.

SUBMITTER: Chowdhury SR 

PROVIDER: S-EPMC6319256 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature