Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.

Chamandi Dampalla; Athri D. Rathnayake; Krishani Dinali Perera; Abdul-Rahman M. Jesri; Harry Nhat Nguyen; Matthew J. Miller; Hayden A. Thurman; Jian Zheng; Maithri Kashipathy; Kevin P. Battaile; Scott Lovell; Stanley Perlman; Yunjeong Kim; William C. Groutas; Kyeong-Ok Chang; Chamandi Shashikala Dampalla Gamachchige

doi:10.26434/chemrxiv.14781567.v1

Biological and Medicinal Chemistry

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Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.

15 June 2021, Version 1

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Abstract

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 non-toxic inhibitors of SARS-CoV-2 3CLpro to combat SARS-CoV-2 and emerging variants.

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SARS coronavirus

SARS-CoV-2 Mpro inhibitors

Protease Inhibitor Library

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Dampalla et al-SI-6-9-2021

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Dampalla etal-SARS-CoV2-inhibitors-ms-6-9-2021

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Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies

Chamandi S. Dampalla, Athri D. Rathnayake, Krishani Dinali Perera, Abdul-Rahman M. Jesri, Harry Nhat Nguyen, Matthew J. Miller, Hayden A. Thurman, Jian Zheng, Maithri M. Kashipathy, Kevin P. Battaile, Scott Lovell, Stanley Perlman, Yunjeong Kim, William C. Groutas, Kyeong-Ok Chang journal article

Journal of Medicinal Chemistry , Volume 64, Issue 24

Online publication date: Dec 05, 2021

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Jun 15, 2021 Version 1

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The content is available under CC BY NC ND 4.0

DOI

10.26434/chemrxiv.14781567.v1

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No conflict of interest

Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.

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