Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives

Kangsa Amporndanai; Xiaoli Meng; Weijuan Shang; Zhenmig Jin; Michael Rogers; Yao Zhao; Zihe Rao; Zhi-Jie Liu; Haitao Yang; Leike Zhang; Paul M. O’Neill; S. Samar Hasnain

doi:10.1038/s41467-021-23313-7

Nature Communications (May 2021)

Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives

Kangsa Amporndanai,
Xiaoli Meng,
Weijuan Shang,
Zhenmig Jin,
Michael Rogers,
Yao Zhao,
Zihe Rao,
Zhi-Jie Liu,
Haitao Yang,
Leike Zhang,
Paul M. O’Neill,
S. Samar Hasnain

Affiliations

Kangsa Amporndanai: Molecular Biophysics Group, Department of Biochemistry and System Biology, Institute of System, Molecular and Integrative Biology, Faculty of Health and Life Sciences, University of Liverpool
Xiaoli Meng: Department of Molecular and Clinical Pharmacology, Institute of Translational Medicine, Faculty of Health and Life Sciences, University of Liverpool
Weijuan Shang: State Key Laboratory of Virology, Wuhan Institute of Virology, Chinese Academy of Sciences
Zhenmig Jin: Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, ShanghaiTech University
Michael Rogers: Department of Chemistry, Faculty of Science and Engineering, University of Liverpool
Yao Zhao: Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, ShanghaiTech University
Zihe Rao: Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, ShanghaiTech University
Zhi-Jie Liu: iHuman Institute and School of Life Science and Technology, ShanghaiTech University
Haitao Yang: Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, ShanghaiTech University
Leike Zhang: State Key Laboratory of Virology, Wuhan Institute of Virology, Chinese Academy of Sciences
Paul M. O’Neill: Department of Chemistry, Faculty of Science and Engineering, University of Liverpool
S. Samar Hasnain: Molecular Biophysics Group, Department of Biochemistry and System Biology, Institute of System, Molecular and Integrative Biology, Faculty of Health and Life Sciences, University of Liverpool

DOI: https://doi.org/10.1038/s41467-021-23313-7
Journal volume & issue: Vol. 12, no. 1
pp. 1 – 7

Abstract

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Ebselen is an organoselenium drug that inhibits the SARS-CoV-2 main protease (Mpro). Here, the authors co-crystallised Mpro with ebselen and an ebselen derivative and observed an enzyme bound organoselenium covalent adduct in the crystal structures, which was also confirmed by mass spectrometry analysis.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

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