3 years ago

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

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

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.

Graphical abstract

Graphical abstract for this article

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.