Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors

Sho Iketani, Farhad Forouhar, Hengrui Liu, Seo Jung Hong, Fang-Yu Lin, Manoj S. Nair, Arie Zask, Yaoxing Huang, Li Xing, Brent R. Stockwell (), Alejandro Chavez () and David D. Ho ()
Additional contact information
Sho Iketani: Columbia University Irving Medical Center
Farhad Forouhar: Columbia University Irving Medical Center
Hengrui Liu: Columbia University
Seo Jung Hong: Columbia University Irving Medical Center
Fang-Yu Lin: WuXi AppTec
Manoj S. Nair: Columbia University Irving Medical Center
Arie Zask: Columbia University
Yaoxing Huang: Columbia University Irving Medical Center
Li Xing: WuXi AppTec
Brent R. Stockwell: Columbia University
Alejandro Chavez: Columbia University Irving Medical Center
David D. Ho: Columbia University Irving Medical Center

Nature Communications, 2021, vol. 12, issue 1, 1-7

Abstract: Abstract We report the identification of three structurally diverse compounds – compound 4, GC376, and MAC-5576 – as inhibitors of the SARS-CoV-2 3CL protease. Structures of each of these compounds in complex with the protease revealed strategies for further development, as well as general principles for designing SARS-CoV-2 3CL protease inhibitors. These compounds may therefore serve as leads for the basis of building effective SARS-CoV-2 3CL protease inhibitors.

Date: 2021
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DOI: 10.1038/s41467-021-22362-2

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