Computer modeling of a potential agent against SARS‐Cov‐2 (COVID‐19) protease

We have modeled modifications of a known ligand to the SARS‐CoV‐2 (COVID‐19) protease, that can form a covalent adduct, plus additional ligand‐protein hydrogen bonds.

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Bibliographic Details
Published inProteins, structure, function, and bioinformatics Vol. 88; no. 12; pp. 1557 - 1558
Main Authors Lesk, Arthur M., Konagurthu, Arun S., Allison, Lloyd, Garcia de la Banda, Maria, Stuckey, Peter J., Abramson, David
Format Journal Article
LanguageEnglish
Published Hoboken, USA John Wiley & Sons, Inc 01.12.2020
Wiley Subscription Services, Inc
Subjects
Acetylcholinesterase
active‐site ligand
Animals
Antiviral Agents
Aphids
Betacoronavirus
Coronavirus Infections
COVID-19
Cysteine Endopeptidases
Humans
Hydrogen bonding
Hydrogen bonds
Insecticides
Ligands
modeling
Molecular Docking Simulation
Pandemics
Pneumonia, Viral
Protease
Protease Inhibitors
Protein adducts
Proteinase
SARS-CoV-2
Severe acute respiratory syndrome
Severe acute respiratory syndrome coronavirus 2
Short Communication
Viral Nonstructural Proteins
COVID-19
modeling
active-site ligand
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Summary:We have modeled modifications of a known ligand to the SARS‐CoV‐2 (COVID‐19) protease, that can form a covalent adduct, plus additional ligand‐protein hydrogen bonds.
Bibliography:https://publons.com/publon/10.1002/prot.25980
Peer Review
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Peer Review The peer review history for this article is available at https://publons.com/publon/10.1002/prot.25980.
ISSN:0887-3585
1097-0134
DOI:10.1002/prot.25980