Structure-Guided Design of Conformationally-Constrained Cyclohexane Inhibitors of SARS-CoV-2 3CL Protease

Chamandi Dampalla; Yunjeong Kim; Naemi Bickmeier; Athri D. Rathnayake; Harry Nhat Nguyen; Jian Zheng; Maithri Kashipathy; Matthew A. Baird; Kevin P. Battaile; Scott Lovell; Stanley Perlman; Kyeong-Ok Chang; William C. Groutas; Chamandi Shashikala Dampalla Gamachchige

doi:10.26434/chemrxiv.14781690.v1

Biological and Medicinal Chemistry

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Structure-Guided Design of Conformationally-Constrained Cyclohexane Inhibitors of SARS-CoV-2 3CL Protease

15 June 2021, Version 1

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Abstract

A series of non-deuterated and deuterated dipeptidyl aldehyde and masked aldehyde inhibitors that incorporate in their structure a conformationally-constrained cyclohexane moiety was synthesized and found to potently inhibit SARS-CoV-2 3CL protease in biochemical and cell-based assays.

Keywords

SARS coronavirus

SARS-CoV-2 Mpro inhibitors, COVID-19

Protease Inhibitor Library

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dampalla et al-conform constr cyclohex-ms-6-2-2021-R2

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Dampalla etal-Supporting Info-2021

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Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease

Chamandi S. Dampalla, Yunjeong Kim, Naemi Bickmeier, Athri D. Rathnayake, Harry Nhat Nguyen, Jian Zheng, Maithri M. Kashipathy, Matthew A. Baird, Kevin P. Battaile, Scott Lovell, Stanley Perlman, Kyeong-Ok Chang, William C. Groutas journal article

Journal of Medicinal Chemistry , Volume 64, Issue 14

Online publication date: Jul 02, 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.14781690.v1

Author’s competing interest statement

no conflict of interest.

Structure-Guided Design of Conformationally-Constrained Cyclohexane Inhibitors of SARS-CoV-2 3CL Protease

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Abstract

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