Discovery of covalent enzyme inhibitors using virtual docking of covalent fragments

Sandipan Roy Chowdhury, Steven Kennedy, Kai Zhu, Rama Mishra, Patrick Chuong, Alyssa uyen Nguyen, Stefan G. Kathman, Alexander V. Statsyuk*

*Corresponding author for this work

Research output: Contribution to journalArticle

4 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)36-39
Number of pages4
JournalBioorganic and Medicinal Chemistry Letters
Volume29
Issue number1
DOIs
StatePublished - Jan 1 2019

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine
  • Molecular Biology
  • Pharmaceutical Science
  • Drug Discovery
  • Clinical Biochemistry
  • Organic Chemistry

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  • Cite this

    Chowdhury, S. R., Kennedy, S., Zhu, K., Mishra, R., Chuong, P., Nguyen, A. U., Kathman, S. G., & Statsyuk, A. V. (2019). Discovery of covalent enzyme inhibitors using virtual docking of covalent fragments. Bioorganic and Medicinal Chemistry Letters, 29(1), 36-39. https://doi.org/10.1016/j.bmcl.2018.11.019