skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Res

Journal Article · · J. Med. Chem.

Research Organization:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Organization:
DOE - Office Of Science; OTHER
Journal Information:
J. Med. Chem., Vol. 65, Issue (4)
Country of Publication:
United States

References (47)

Recovery in tracheal organ cultures of novel viruses from patients with respiratory disease. journal April 1967
A Novel Coronavirus Associated with Severe Acute Respiratory Syndrome journal May 2003
Identification of a Novel Coronavirus in Patients with Severe Acute Respiratory Syndrome journal May 2003
The Novel Human Coronaviruses NL63 and HKU1 journal April 2007
Human coronavirus NL63: a clinically important virus? journal February 2011
ISG15-dependent activation of the sensor MDA5 is antagonized by the SARS-CoV-2 papain-like protease to evade host innate immunity journal March 2021
A new coronavirus associated with human respiratory disease in China journal February 2020
Learning from the Past: Possible Urgent Prevention and Treatment Options for Severe Acute Respiratory Infections Caused by 2019‐nCoV journal February 2020
Chemistry and Biology of SARS-CoV-2 journal June 2020
Drug Development and Medicinal Chemistry Efforts toward SARS‐Coronavirus and Covid‐19 Therapeutics journal May 2020
Targeting SARS-CoV-2 Proteases and Polymerase for COVID-19 Treatment: State of the Art and Future Opportunities journal November 2020
COVID-19: Drug Targets and Potential Treatments journal June 2020
Biosynthesis, Purification, and Substrate Specificity of Severe Acute Respiratory Syndrome Coronavirus 3C-like Proteinase journal October 2003
Mechanisms and enzymes involved in SARS coronavirus genome expression journal September 2003
Dissection Study on the Severe Acute Respiratory Syndrome 3C-like Protease Reveals the Critical Role of the Extra Domain in Dimerization of the Enzyme: DEFINING THE EXTRA DOMAIN AS A NEW TARGET FOR DESIGN OF HIGHLY SPECIFIC PROTEASE INHIBITORS journal March 2004
Discovery, Synthesis, And Structure-Based Optimization of a Series of N -( tert -Butyl)-2-( N -arylamido)-2-(pyridin-3-yl) Acetamides (ML188) as Potent Noncovalent Small Molecule Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease journal January 2013
Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: Identification of ML300 and noncovalent nanomolar inhibitors with an induced-fit binding journal November 2013
Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations journal February 2021
Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses journal August 2012
Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19 journal October 2020
Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors journal March 2020
Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of Anti-SARS Drugs journal June 2003
The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor journal October 2003
Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease journal October 2020
Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors journal April 2020
Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease journal April 2020
Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients journal July 2020
SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model journal February 2021
Crystal Structures Reveal an Induced-fit Binding of a Substrate-like Aza-peptide Epoxide to SARS Coronavirus Main Peptidase journal February 2007
Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS) journal September 2015
Evaluating the 3C-like protease activity of SARS-Coronavirus: Recommendations for standardized assays for drug discovery journal April 2008
Insights into antiviral mechanisms of remdesivir, lopinavir/ritonavir and chloroquine/hydroxychloroquine affecting the new SARS-CoV-2 journal November 2020
Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro journal February 2020
Production of Authentic SARS-CoV Mpro with Enhanced Activity: Application as a Novel Tag-cleavage Endopeptidase for Protein Overproduction journal February 2007
Ligand-induced Dimerization of Middle East Respiratory Syndrome (MERS) Coronavirus nsp5 Protease (3CLpro) journal August 2015
[20] Processing of X-ray diffraction data collected in oscillation mode book January 1997
Phaser crystallographic software journal July 2007
Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography journal June 2020
electronic Ligand Builder and Optimization Workbench ( eLBOW ): a tool for ligand coordinate and restraint generation journal September 2009
Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix journal October 2019
Features and development of Coot journal March 2010
Design, synthesis and crystallographic analysis of nitrile-based broad-spectrum peptidomimetic inhibitors for coronavirus 3C-like proteases journal January 2013
Overview of the CCP 4 suite and current developments journal March 2011
Development of Thermostable Lyophilized Sabin Inactivated Poliovirus Vaccine journal December 2018
Identification of a Small Benzamide Inhibitor of Influenza Virus Using a Cell-Based Screening journal January 2016
The Cap-Snatching SFTSV Endonuclease Domain Is an Antiviral Target journal January 2020
In Vitro-In Vivo Correlation for Intrinsic Clearance for Drugs Metabolized by Human Aldehyde Oxidase journal May 2010