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Biological and Medicinal Chemistry

Working Paper

Homology Models of Coronavirus 2019-nCoV 3CLpro Protease

Martin Stoermer

Version 3 posted 05 February 2020

10,163

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8

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Biological and Medicinal Chemistry

Working Paper

Drug Binding Dynamics of the Dimeric SARS-CoV-2 Main Protease, Determined by Molecular Dynamics Simulation

Teruhisa S. KOMATSU, Noriaki Okimoto, Yohei M. KOYAMA, Yoshinori HIRANO, Gentaro MORIMOTO, Yousuke OHNO, Makoto Taiji

Version 2 posted 10 August 2020

1,166

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Biological and Medicinal Chemistry

Working Paper

Structure-Based Optimization and Biological Evaluation of SARS-CoV-2 3CLpro Covalent Inhibitors

Guanyu Wang, Julia Stille, Richard Boulon, Christopher Hennecker, Xiaocong Zhang, Nicole Blaine, Steven Laplante, Anthony Mittermaier, Nicolas Moitessier

Version 1 posted 18 September 2024

105

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Biological and Medicinal Chemistry

Working Paper

Design, Synthesis and Biological Evaluation of Novel SARS-CoV-2 3CLpro Covalent Inhibitors

Julia Stille, Jevgenijs Tjutrins, Guanyu Wang, Felipe A. Venegas, Christopher Hennecker, Andres Mauricio Rueda, Itai Sharon, Nicole Blaine, Caitlin E. Miron, Sharon Pinus, Anne Labarre, Jessica Plescia, Mihai Burai Patrascu, Xiaocong Zhang, Alexander S. Wahba, Danielle Vlaho, Mitchell Huot, T. Martin Schmeing, Anthony K Mittermaier, Nicolas Moitessier

Version 3 posted 14 September 2021

2,124

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Biological and Medicinal Chemistry

Working Paper

Novel Inhibitors of the Main Protease of SARS-CoV-2 Identified via a Molecular Dynamics Simulation-Guided in Vitro Assay

Jennifer Loschwitz, Anna Jäckering, Monika Keutmann, Maryam Olagunju, Raphael J. Eberle, Monika A. Coronado, Olujide O. Olubiyi, Birgit Strodel

Version 1 posted 09 November 2020

979

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1

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Biological and Medicinal Chemistry

Working Paper

Whole Genome Sequence Analysis and Homology Modelling of a 3C Like Peptidase and a Non-Structural Protein 3 of the SARS-CoV-2 Shows Protein Ligand Interaction with an Aza-Peptide and a Noncovalent Lead Inhibitor with Possible Antiviral Properties

Arun Shanker, Divya Bhanu, Anjani Alluri, Samriddhi Gupta

Version 9 posted 27 April 2020

11,278

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Biological and Medicinal Chemistry

Working Paper

Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme.

Nicole E. Avalon, Jordan Nafie, Carolina De Marco Verissimo, Luke C. Warrensford, Sarah G. Dietrick, Amanda R. Pittman, Ryan M. Young, Fiona L. Kearns, Tracess Smalley, Jennifer M. Binning, John P. Dalton, Mark P. Johnson, H. Lee Woodcock, A. Louise Allcock, Bill J. Baker

Version 3 posted 12 May 2022

982

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Theoretical and Computational Chemistry

Working Paper

Drug Repurposing Studies Targeting SARS-nCoV2: An Ensemble Docking Approach on Drug Target 3C-like Protease (3CLpro)

Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne, Uddhavesh Sonavane, Asheet Kumar Nath, Hemant Darbari, Rajendra Joshi

Version 1 posted 04 May 2020

663

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3

Citations

Biological and Medicinal Chemistry

Working Paper

Attacking COVID-19 Progression using Multi-Drug Therapy for Synergetic Target Engagement

Mathew Coban, Juliet Morrison, William Freeman, Evette S. Radisky, Karine Le Roch, Thomas Caulfield

Version 2 posted 16 July 2020

981

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Analytical Chemistry

Working Paper

Potential Non-Covalent SARS-CoV-2 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches and Reviewed by Human Medicinal Chemist in Virtual Reality

Alex Zhavoronkov, Bogdan Zagribelnyy, Alexander Zhebrak, Vladimir Aladinskiy, Victor Terentiev, Quentin Vanhaelen, Dmitry S. Bezrukov, Daniil Polykovskiy, Rim Shayakhmetov, Andrey Filimonov, Michael Bishop, Steve McCloskey, Edgardo Leija, Deborah Bright, Keita Funakawa, Yen-Chu Lin, Shih-Hsien Huang, Hsuan-Jen Liao, Alex Aliper, Yan Ivanenkov

Version 1 posted 19 May 2020

2,701

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15

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Refine Search

12 results in 3Clpro in Keywords: 3Clpro

Homology Models of Coronavirus 2019-nCoV 3CLpro Protease

Drug Binding Dynamics of the Dimeric SARS-CoV-2 Main Protease, Determined by Molecular Dynamics Simulation

Structure-Based Optimization and Biological Evaluation of SARS-CoV-2 3CLpro Covalent Inhibitors

Design, Synthesis and Biological Evaluation of Novel SARS-CoV-2 3CLpro Covalent Inhibitors

Novel Inhibitors of the Main Protease of SARS-CoV-2 Identified via a Molecular Dynamics Simulation-Guided in Vitro Assay

Whole Genome Sequence Analysis and Homology Modelling of a 3C Like Peptidase and a Non-Structural Protein 3 of the SARS-CoV-2 Shows Protein Ligand Interaction with an Aza-Peptide and a Noncovalent Lead Inhibitor with Possible Antiviral Properties

Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme.

Drug Repurposing Studies Targeting SARS-nCoV2: An Ensemble Docking Approach on Drug Target 3C-like Protease (3CLpro)

Attacking COVID-19 Progression using Multi-Drug Therapy for Synergetic Target Engagement

Potential Non-Covalent SARS-CoV-2 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches and Reviewed by Human Medicinal Chemist in Virtual Reality

12 results in Keywords: 3Clpro