Rational Design of Hybrid SARS-CoV-2 Main Protease Inhibitors Guided by the Superimposed Cocrystal S

Xia, Zilei; Sacco, Michael; Hu, Yanmei; Ma, Chunlong; Meng, Xiangzhi; Zhang, Fushun; Szeto, Tommy; Xiang, Yan; Chen, Yu; Wang, Jun

doi:10.1021/acsptsci.1c00099

Rational Design of Hybrid SARS-CoV-2 Main Protease Inhibitors Guided by the Superimposed Cocrystal S

Journal Article · Tue Jun 01 04:00:00 EDT 2021 · ACS Pharmacol. Transl. Sci.

DOI:https://doi.org/10.1021/acsptsci.1c00099· OSTI ID:1818322

Xia, Zilei; Sacco, Michael; Hu, Yanmei; Ma, Chunlong; Meng, Xiangzhi; Zhang, Fushun; Szeto, Tommy; Xiang, Yan; Chen, Yu; Wang, Jun

Research Organization:: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)

Sponsoring Organization:: DOE - Office Of Science; NIH

OSTI ID:: 1818322

Journal Information:: ACS Pharmacol. Transl. Sci., Journal Name: ACS Pharmacol. Transl. Sci. Journal Issue: (4) Vol. 4

Country of Publication:: United States

Language:: ENGLISH

References (38)

Papain-like protease regulates SARS-CoV-2 viral spread and innate immunity Shin, Donghyuk; Mukherjee, Rukmini; Grewe, Diana Nature, Vol. 587, Issue 7835 https://doi.org/10.1038/s41586-020-2601-5	journal	July 2020
Malleability of the SARS-CoV-2 3CL Mpro Active-Site Cavity Facilitates Binding of Clinical Antivirals Kneller, Daniel W.; Galanie, Stephanie; Phillips, Gwyndalyn Structure, Vol. 28, Issue 12 https://doi.org/10.1016/j.str.2020.10.007	journal	December 2020
An orally bioavailable broad-spectrum antiviral inhibits SARS-CoV-2 in human airway epithelial cell cultures and multiple coronaviruses in mice Sheahan, Timothy P.; Sims, Amy C.; Zhou, Shuntai Science Translational Medicine, Vol. 12, Issue 541 https://doi.org/10.1126/scitranslmed.abb5883	journal	April 2020
Characterization of orally efficacious influenza drug with high resistance barrier in ferrets and human airway epithelia Toots, Mart; Yoon, Jeong-Joong; Cox, Robert M. Science Translational Medicine, Vol. 11, Issue 515 https://doi.org/10.1126/scitranslmed.aax5866	journal	October 2019
3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV–infected mice Rathnayake, Athri D.; Zheng, Jian; Kim, Yunjeong Science Translational Medicine, Vol. 12, Issue 557 https://doi.org/10.1126/scitranslmed.abc5332	journal	August 2020
Characterization and Noncovalent Inhibition of the Deubiquitinase and deISGylase Activity of SARS-CoV-2 Papain-Like Protease Freitas, Brendan T.; Durie, Ian A.; Murray, Jackelyn ACS Infectious Diseases, Vol. 6, Issue 8 https://doi.org/10.1021/acsinfecdis.0c00168	journal	May 2020
Comparing SARS-CoV-2 with SARS-CoV and influenza pandemics Petersen, Eskild; Koopmans, Marion; Go, Unyeong The Lancet Infectious Diseases, Vol. 20, Issue 9 https://doi.org/10.1016/S1473-3099(20)30484-9	journal	September 2020
REFMAC 5 for the refinement of macromolecular crystal structures Murshudov, Garib N.; Skubák, Pavol; Lebedev, Andrey A. Acta Crystallographica Section D Biological Crystallography, Vol. 67, Issue 4 https://doi.org/10.1107/S0907444911001314	journal	March 2011
Bepridil is potent against SARS-CoV-2 in vitro Vatansever, Erol C.; Yang, Kai S.; Drelich, Aleksandra K. Proceedings of the National Academy of Sciences, Vol. 118, Issue 10 https://doi.org/10.1073/pnas.2012201118	journal	February 2021
Cysteine proteases as therapeutic targets: does selectivity matter? A systematic review of calpain and cathepsin inhibitors Siklos, Marton; BenAissa, Manel; Thatcher, Gregory R. J. Acta Pharmaceutica Sinica B, Vol. 5, Issue 6 https://doi.org/10.1016/j.apsb.2015.08.001	journal	November 2015
Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease Fu, Lifeng; Ye, Fei; Feng, Yong Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-18233-x	journal	September 2020
Mechanism and inhibition of the papain‐like protease, PLpro, of SARS‐CoV‐2 Klemm, Theresa; Ebert, Gregor; Calleja, Dale J. The EMBO Journal, Vol. 39, Issue 18 https://doi.org/10.15252/embj.2020106275	journal	August 2020
Efficacy of a 3C-like protease inhibitor in treating various forms of acquired feline infectious peritonitis Pedersen, Niels C.; Kim, Yunjeong; Liu, Hongwei Journal of Feline Medicine and Surgery, Vol. 20, Issue 4 https://doi.org/10.1177/1098612X17729626	journal	May 2017
Ebselen, Disulfiram, Carmofur, PX-12, Tideglusib, and Shikonin Are Nonspecific Promiscuous SARS-CoV-2 Main Protease Inhibitors Ma, Chunlong; Hu, Yanmei; Townsend, Julia Alma ACS Pharmacology & Translational Science, Vol. 3, Issue 6 https://doi.org/10.1021/acsptsci.0c00130	journal	October 2020
Expedited Approach toward the Rational Design of Noncovalent SARS-CoV-2 Main Protease Inhibitors Kitamura, Naoya; Sacco, Michael Dominic; Ma, Chunlong Journal of Medicinal Chemistry https://doi.org/10.1021/acs.jmedchem.1c00509	journal	April 2021
Repurposed Antiviral Drugs for Covid-19 — Interim WHO Solidarity Trial Results Pan, Hongchao; Peto, Richard; Karim, Quarraisha Abdool New England Journal of Medicine, Vol. 384, Issue 6, p. 497-511 https://doi.org/10.1056/NEJMoa2023184	journal	February 2021
Effect of Remdesivir vs Standard Care on Clinical Status at 11 Days in Patients With Moderate COVID-19: A Randomized Clinical Trial Spinner, Christoph D.; Gottlieb, Robert L.; Criner, Gerard J. JAMA, Vol. 324, Issue 11 https://doi.org/10.1001/jama.2020.16349	journal	September 2020
Learning from the Past: Possible Urgent Prevention and Treatment Options for Severe Acute Respiratory Infections Caused by 2019‐nCoV Morse, Jared S.; Lalonde, Tyler; Xu, Shiqing ChemBioChem, Vol. 21, Issue 5 https://doi.org/10.1002/cbic.202000047	journal	February 2020
Synthesis and Process Optimization of Boceprevir: A Protease Inhibitor Drug Bhalerao, Dinesh S.; Arkala, Anil Kumar Reddy; Madhavi, Y. V. Organic Process Research & Development, Vol. 19, Issue 11 https://doi.org/10.1021/op500065t	journal	August 2014
Critical Role of Type III Interferon in Controlling SARS-CoV-2 Infection in Human Intestinal Epithelial Cells Stanifer, Megan L.; Kee, Carmon; Cortese, Mirko Cell Reports, Vol. 32, Issue 1 https://doi.org/10.1016/j.celrep.2020.107863	journal	July 2020
Development of a Fluorescence-Based, High-Throughput SARS-CoV-2 3CL ^pro Reporter Assay Froggatt, Heather M.; Heaton, Brook E.; Heaton, Nicholas S. Journal of Virology, Vol. 94, Issue 22 https://doi.org/10.1128/JVI.01265-20	journal	October 2020
Discovery of a Novel Inhibitor of Coronavirus 3CL Protease for the Potential Treatment of COVID-19 Boras, Britton; Jones, Rhys M.; Anson, Brandon J. BioRxiv https://doi.org/10.1101/2020.09.12.293498	posted_content	January 2021
TMPRSS2 and TMPRSS4 Facilitate Trypsin-Independent Spread of Influenza Virus in Caco-2 Cells Bertram, Stephanie; Glowacka, Ilona; Blazejewska, Paulina Journal of Virology, Vol. 84, Issue 19 https://doi.org/10.1128/JVI.00239-10	journal	October 2010
Coot model-building tools for molecular graphics Emsley, Paul; Cowtan, Kevin Acta Crystallographica Section D Biological Crystallography, Vol. 60, Issue 12, p. 2126-2132 https://doi.org/10.1107/S0907444904019158	journal	November 2004
Reversal of the Progression of Fatal Coronavirus Infection in Cats by a Broad-Spectrum Coronavirus Protease Inhibitor Kim, Yunjeong; Liu, Hongwei; Galasiti Kankanamalage, Anushka C. PLOS Pathogens, Vol. 12, Issue 3 https://doi.org/10.1371/journal.ppat.1005531	journal	March 2016
The in vitro antiviral activity of lactoferrin against common human coronaviruses and SARS-CoV-2 is mediated by targeting the heparan sulfate co-receptor Hu, Yanmei; Meng, Xiangzhi; Zhang, Fushun Emerging Microbes & Infections, Vol. 10, Issue 1 https://doi.org/10.1080/22221751.2021.1888660	journal	January 2021
Boceprevir, Calpain Inhibitors II and XII, and GC-376 Have Broad-Spectrum Antiviral Activity against Coronaviruses Hu, Yanmei; Ma, Chunlong; Szeto, Tommy ACS Infectious Diseases, Vol. 7, Issue 3 https://doi.org/10.1021/acsinfecdis.0c00761	journal	March 2021
Therapeutically administered ribonucleoside analogue MK-4482/EIDD-2801 blocks SARS-CoV-2 transmission in ferrets Cox, Robert M.; Wolf, Josef D.; Plemper, Richard K. Nature Microbiology, Vol. 6, Issue 1 https://doi.org/10.1038/s41564-020-00835-2	journal	December 2020
Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication Vuong, Wayne; Khan, Muhammad Bashir; Fischer, Conrad Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-18096-2	journal	August 2020
SARS-CoV-2 Cell Entry Depends on ACE2 and TMPRSS2 and Is Blocked by a Clinically Proven Protease Inhibitor Hoffmann, Markus; Kleine-Weber, Hannah; Schroeder, Simon Cell, Vol. 181, Issue 2 https://doi.org/10.1016/j.cell.2020.02.052	journal	April 2020
Role of Multiple Drug Resistance Protein 1 in Neutral but Not Acidic Glycosphingolipid Biosynthesis De Rosa, María Fabiana; Sillence, Daniel; Ackerley, Cameron Journal of Biological Chemistry, Vol. 279, Issue 9 https://doi.org/10.1074/jbc.M305645200	journal	February 2004
Dipyridamole, chloroquine, montelukast sodium, candesartan, oxytetracycline, and atazanavir are not SARS-CoV-2 main protease inhibitors Ma, Chunlong; Wang, Jun Proceedings of the National Academy of Sciences, Vol. 118, Issue 8 https://doi.org/10.1073/pnas.2024420118	journal	February 2021
Remdesivir for the Treatment of Covid-19 — Final Report Beigel, John H.; Tomashek, Kay M.; Dodd, Lori E. New England Journal of Medicine, Vol. 383, Issue 19 https://doi.org/10.1056/NEJMoa2007764	journal	November 2020
Challenges for Targeting SARS-CoV-2 Proteases as a Therapeutic Strategy for COVID-19 Steuten, Kas; Kim, Heeyoung; Widen, John C. ACS Infectious Diseases, Vol. 7, Issue 6 https://doi.org/10.1021/acsinfecdis.0c00815	journal	February 2021
Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease Ma, Chunlong; Sacco, Michael Dominic; Hurst, Brett Cell Research, Vol. 30, Issue 8 https://doi.org/10.1038/s41422-020-0356-z	journal	June 2020
Structure and inhibition of the SARS-CoV-2 main protease reveal strategy for developing dual inhibitors against M ^pro and cathepsin L Sacco, Michael Dominic; Ma, Chunlong; Lagarias, Panagiotis Science Advances, Vol. 6, Issue 50 https://doi.org/10.1126/sciadv.abe0751	journal	November 2020
SARS-CoV-2 M ^pro inhibitors with antiviral activity in a transgenic mouse model Qiao, Jingxin; Li, Yue-Shan; Zeng, Rui Science, Vol. 371, Issue 6536 https://doi.org/10.1126/science.abf1611	journal	February 2021
α-Ketoamides as Broad-Spectrum Inhibitors of Coronavirus and Enterovirus Replication: Structure-Based Design, Synthesis, and Activity Assessment Zhang, Linlin; Lin, Daizong; Kusov, Yuri Journal of Medicinal Chemistry, Vol. 63, Issue 9 https://doi.org/10.1021/acs.jmedchem.9b01828	journal	February 2020

Similar Records

Expedited Approach toward the Rational Design of Noncovalent SARS-CoV-2 Main Protease Inhibitors

Journal Article · Mon Jan 31 23:00:00 EST 2022 · J. Med. Chem. · OSTI ID:1854215

Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease

Journal Article · Tue Apr 26 20:00:00 EDT 2022 · Nature Communications · OSTI ID:1865746

Rational Design of Hybrid SARS-CoV-2 Main Protease Inhibitors Guided by the Superimposed Cocrystal S

Citation Formats

References (38)

Similar Records

Related Subjects