Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies

Weerawarna, Pathum M.; Kim, Yunjeong; Galasiti Kankanamalage, Anushka C.; Damalanka, Vishnu C.; Lushington, Gerald H.; Alliston, Kevin R.; Mehzabeen, Nurjahan; Battaile, Kevin P.; Lovell, Scott; Chang, Kyeong-Ok; Groutas, William C.

doi:10.1016/j.ejmech.2016.04.013

Title: Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies

Authors:: Weerawarna, Pathum M.; Kim, Yunjeong; Galasiti Kankanamalage, Anushka C.; Damalanka, Vishnu C.; Lushington, Gerald H.; Alliston, Kevin R.; Mehzabeen, Nurjahan; Battaile, Kevin P.; Lovell, Scott; Chang, Kyeong-Ok; Groutas, William C.

Publication Date:: Mon Aug 01 00:00:00 EDT 2016

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1326443

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: European Journal of Medicinal Chemistry

Additional Journal Information:: Journal Name: European Journal of Medicinal Chemistry Journal Volume: 119 Journal Issue: C; Journal ID: ISSN 0223-5234

Publisher:: Elsevier

Country of Publication:: France

Language:: English

Citation Formats


                    Weerawarna, Pathum M., Kim, Yunjeong, Galasiti Kankanamalage, Anushka C., Damalanka, Vishnu C., Lushington, Gerald H., Alliston, Kevin R., Mehzabeen, Nurjahan, Battaile, Kevin P., Lovell, Scott, Chang, Kyeong-Ok, and Groutas, William C. Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.  France: N. p., 2016. 
Web.  doi:10.1016/j.ejmech.2016.04.013.

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                    Weerawarna, Pathum M., Kim, Yunjeong, Galasiti Kankanamalage, Anushka C., Damalanka, Vishnu C., Lushington, Gerald H., Alliston, Kevin R., Mehzabeen, Nurjahan, Battaile, Kevin P., Lovell, Scott, Chang, Kyeong-Ok, & Groutas, William C. Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.  France.  https://doi.org/10.1016/j.ejmech.2016.04.013

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                    Weerawarna, Pathum M., Kim, Yunjeong, Galasiti Kankanamalage, Anushka C., Damalanka, Vishnu C., Lushington, Gerald H., Alliston, Kevin R., Mehzabeen, Nurjahan, Battaile, Kevin P., Lovell, Scott, Chang, Kyeong-Ok, and Groutas, William C. Mon .  
"Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies".  France.  https://doi.org/10.1016/j.ejmech.2016.04.013.

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@article{osti_1326443,

  title        = {Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies},

  author       = {Weerawarna, Pathum M. and Kim, Yunjeong and Galasiti Kankanamalage, Anushka C. and Damalanka, Vishnu C. and Lushington, Gerald H. and Alliston, Kevin R. and Mehzabeen, Nurjahan and Battaile, Kevin P. and Lovell, Scott and Chang, Kyeong-Ok and Groutas, William C.},

  abstractNote = {},

  doi          = {10.1016/j.ejmech.2016.04.013},

  journal      = {European Journal of Medicinal Chemistry},

  number       = C,

  volume       = 119,

  place        = {France},

  year         = {Mon Aug 01 00:00:00 EDT 2016},

  month        = {Mon Aug 01 00:00:00 EDT 2016}

}

Copy to clipboard

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https://doi.org/10.1016/j.ejmech.2016.04.013

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Title: Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies

Citation Formats

Noroviruses: epidemiology, immunity and prospects for prevention journal, January 2015

On the size of the active site in proteases. I. Papain journal, April 1967

Linking Crystallographic Model and Data Quality journal, May 2012

Design and synthesis of inhibitors of noroviruses by scaffold hopping journal, October 2011

Norovirus Disease in the United States journal, August 2013

Inhibition of norovirus 3CL protease by bisulfite adducts of transition state inhibitors journal, January 2013

Developments in the CCP 4 molecular-graphics project journal, November 2004

Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure–Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies journal, March 2015

Structural and inhibitor studies of norovirus 3C-like proteases journal, December 2013

Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses journal, August 2012

Norovirus: Targets and tools in antiviral drug discovery journal, September 2014

Potent norovirus inhibitors based on the acyclic sulfamide scaffold journal, March 2012

Structure-based design and functional studies of novel noroviral 3C protease chimaeras offer insights into substrate specificity journal, December 2014

Cyclosulfamide-based derivatives as inhibitors of noroviruses journal, January 2012

Macrocyclic inhibitors of 3C and 3C-like proteases of picornavirus, norovirus, and coronavirus journal, July 2013

New β-Strand Templates Constrained by Huisgen Cycloaddition journal, February 2012

Scaling and assessment of data quality journal, December 2005

XDS journal, January 2010

Norovirus Gastroenteritis in Immunocompromised Patients journal, November 2012

Macrocyclic Drugs and Clinical Candidates: What Can Medicinal Chemists Learn from Their Properties? journal, September 2013

Proteases Universally Recognize Beta Strands In Their Active Sites journal, March 2005

Structural and dynamics characterization of norovirus protease: NMR Study of Norovirus Protease journal, January 2013

Treatment of norovirus infections: Moving antivirals from the bench to the bedside journal, May 2014

Potent inhibition of Norwalk virus by cyclic sulfamide derivatives journal, October 2011

Design, synthesis, and evaluation of inhibitors of Norwalk virus 3C protease journal, September 2011

Structural Basis of Substrate Specificity and Protease Inhibition in Norwalk Virus journal, January 2013

Potent inhibition of norovirus 3CL protease by peptidyl α-ketoamides and α-ketoheterocycles journal, July 2012

Contemporary strategies for peptide macrocyclization journal, June 2011

Improved R-factors for diffraction data analysis in macromolecular crystallography journal, April 1997

MolProbity : all-atom structure validation for macromolecular crystallography journal, December 2009

A Structural Study of Norovirus 3C Protease Specificity: Binding of a Designed Active Site-Directed Peptide Inhibitor journal, January 2011

Features and development of Coot journal, March 2010

Resolving Some Old Problems in Protein Crystallography journal, May 2012

Solvent content of protein crystals journal, April 1968

Norovirus gene expression and replication journal, November 2013

PHENIX: a comprehensive Python-based system for macromolecular structure solution journal, January 2010

An introduction to data reduction: space-group determination, scaling and intensity statistics journal, March 2011

Conformational Selection of Inhibitors and Substrates by Proteolytic Enzymes: Implications for Drug Design and Polypeptide Processing journal, April 2000

Potent inhibition of norovirus by dipeptidyl α-hydroxyphosphonate transition state mimics journal, November 2013

Macrocycles Are Great Cycles: Applications, Opportunities, and Challenges of Synthetic Macrocycles in Drug Discovery journal, April 2011

Macrocycles Mimic The Extended Peptide Conformation Recognized By Aspartic, Serine, Cysteine and Metallo Proteases journal, July 2001

Conformationally Constrained Macrocycles That Mimic Tripeptide β-Strands in Water and Aprotic Solvents journal, May 2002

Global prevalence of norovirus in cases of gastroenteritis: a systematic review and meta-analysis journal, August 2014

Automatic indexing of rotation diffraction patterns journal, February 1988

Processing of Norwalk virus nonstructural proteins by a 3C-like cysteine proteinase journal, April 2003

Design, synthesis, and bioevaluation of viral 3C and 3C-like protease inhibitors journal, December 2013

Norovirus journal, January 2015

Inhibition of noroviruses by piperazine derivatives journal, January 2012

The burden of norovirus gastroenteritis: an important foodborne and healthcare-related infection journal, August 2014

Phaser crystallographic software journal, July 2007

Noroviruses: epidemiology, immunity and prospects for prevention
journal, January 2015

On the size of the active site in proteases. I. Papain
journal, April 1967

Linking Crystallographic Model and Data Quality
journal, May 2012

Design and synthesis of inhibitors of noroviruses by scaffold hopping
journal, October 2011

Norovirus Disease in the United States
journal, August 2013

Inhibition of norovirus 3CL protease by bisulfite adducts of transition state inhibitors
journal, January 2013

Developments in the CCP 4 molecular-graphics project
journal, November 2004

Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure–Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies
journal, March 2015

Structural and inhibitor studies of norovirus 3C-like proteases
journal, December 2013

Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses
journal, August 2012

Norovirus: Targets and tools in antiviral drug discovery
journal, September 2014

Potent norovirus inhibitors based on the acyclic sulfamide scaffold
journal, March 2012

Structure-based design and functional studies of novel noroviral 3C protease chimaeras offer insights into substrate specificity
journal, December 2014

Cyclosulfamide-based derivatives as inhibitors of noroviruses
journal, January 2012

Macrocyclic inhibitors of 3C and 3C-like proteases of picornavirus, norovirus, and coronavirus
journal, July 2013

New β-Strand Templates Constrained by Huisgen Cycloaddition
journal, February 2012

Scaling and assessment of data quality
journal, December 2005

XDS
journal, January 2010

Norovirus Gastroenteritis in Immunocompromised Patients
journal, November 2012

Macrocyclic Drugs and Clinical Candidates: What Can Medicinal Chemists Learn from Their Properties?
journal, September 2013

Proteases Universally Recognize Beta Strands In Their Active Sites
journal, March 2005

Structural and dynamics characterization of norovirus protease: NMR Study of Norovirus Protease
journal, January 2013

Treatment of norovirus infections: Moving antivirals from the bench to the bedside
journal, May 2014

Potent inhibition of Norwalk virus by cyclic sulfamide derivatives
journal, October 2011

Design, synthesis, and evaluation of inhibitors of Norwalk virus 3C protease
journal, September 2011

Structural Basis of Substrate Specificity and Protease Inhibition in Norwalk Virus
journal, January 2013

Potent inhibition of norovirus 3CL protease by peptidyl α-ketoamides and α-ketoheterocycles
journal, July 2012

Contemporary strategies for peptide macrocyclization
journal, June 2011

Improved R-factors for diffraction data analysis in macromolecular crystallography
journal, April 1997

MolProbity : all-atom structure validation for macromolecular crystallography
journal, December 2009

A Structural Study of Norovirus 3C Protease Specificity: Binding of a Designed Active Site-Directed Peptide Inhibitor
journal, January 2011

Features and development of Coot
journal, March 2010

Resolving Some Old Problems in Protein Crystallography
journal, May 2012

Solvent content of protein crystals
journal, April 1968

Norovirus gene expression and replication
journal, November 2013

PHENIX: a comprehensive Python-based system for macromolecular structure solution
journal, January 2010

An introduction to data reduction: space-group determination, scaling and intensity statistics
journal, March 2011

Conformational Selection of Inhibitors and Substrates by Proteolytic Enzymes: Implications for Drug Design and Polypeptide Processing
journal, April 2000

Potent inhibition of norovirus by dipeptidyl α-hydroxyphosphonate transition state mimics
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Macrocycles Are Great Cycles: Applications, Opportunities, and Challenges of Synthetic Macrocycles in Drug Discovery
journal, April 2011

Macrocycles Mimic The Extended Peptide Conformation Recognized By Aspartic, Serine, Cysteine and Metallo Proteases
journal, July 2001

Conformationally Constrained Macrocycles That Mimic Tripeptide β-Strands in Water and Aprotic Solvents
journal, May 2002

Global prevalence of norovirus in cases of gastroenteritis: a systematic review and meta-analysis
journal, August 2014

Automatic indexing of rotation diffraction patterns
journal, February 1988

Processing of Norwalk virus nonstructural proteins by a 3C-like cysteine proteinase
journal, April 2003

Design, synthesis, and bioevaluation of viral 3C and 3C-like protease inhibitors
journal, December 2013

Norovirus
journal, January 2015

Inhibition of noroviruses by piperazine derivatives
journal, January 2012

The burden of norovirus gastroenteritis: an important foodborne and healthcare-related infection
journal, August 2014

Phaser crystallographic software
journal, July 2007