Discovery of Covalent Enzyme Inhibitors Using Virtual Docking of Covalent Fragments
Publication date: Available online 9 November 2018
Source: Bioorganic & Medicinal Chemistry Letters
Author(s): Sandipan Roy Chowdhury, Steven Kennedy, Kai Zhu, Rama Mishra, Patrick Chuong, Alyssa-uyen Nguyen, Stefan G. Kathman, Alexander V. Statsyuk
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.