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Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. 2021
Chamandi S Dampalla, and
Athri D Rathnayake, and
Krishani Dinali Perera, and
Abdul-Rahman M Jesri, and
Harry Nhat Nguyen, and
Matthew J Miller, and
Hayden A Thurman, and
Jian Zheng, and
Maithri M Kashipathy, and
Kevin P Battaile, and
Scott Lovell, and
Stanley Perlman, and
Yunjeong Kim, and
William C Groutas, and
Kyeong-Ok Chang
Department of Chemistry, Wichita State University, Wichita, Kansas 67260, United States.
The COVID-19 pandemic is having a major impact on public health worldwide, and there is an urgent need for the creation of an armamentarium of effective therapeutics, including vaccines, biologics, and small-molecule therapeutics, to combat SARS-CoV-2 and emerging variants. Inspection of the virus life cycle reveals multiple viral- and host-based choke points that can be exploited to combat the virus. SARS-CoV-2 3C-like protease (3CLpro), an enzyme essential for viral replication, is an attractive target for therapeutic intervention, and the design of inhibitors of the protease may lead to the emergence of effective SARS-CoV-2-specific antivirals. We describe herein the results of our studies related to the application of X-ray crystallography, the Thorpe-Ingold effect, deuteration, and stereochemistry in the design of highly potent and nontoxic inhibitors of SARS-CoV-2 3CLpro.
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