High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.

Antiviral Agents COVID-19 Coronavirus 3C Proteases Humans Molecular Docking Simulation Molecular Dynamics Simulation Orotic Acid / analogs & derivatives Piperazines Protease Inhibitors SARS-CoV-2

Journal

Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060

Informations de publication

Date de publication:
10 01 2022
Historique:
pubmed: 19 11 2021
medline: 13 1 2022
entrez: 18 11 2021
Statut: ppublish

Résumé

Despite the recent availability of vaccines against the acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the search for inhibitory therapeutic agents has assumed importance especially in the context of emerging new viral variants. In this paper, we describe the discovery of a novel noncovalent small-molecule inhibitor, MCULE-5948770040, that binds to and inhibits the SARS-Cov-2 main protease (M

Identifiants

DOI: 10.1021/acs.jcim.1c00851 PMID: 34793155
pubmed: 34793155
doi: 10.1021/acs.jcim.1c00851
doi:

Substances chimiques

6-(4-(3,4-dichlorophenyl)piperazine-1-carbonyl)-1H-pyrimidine-2,4-dione 0
Antiviral Agents 0
Piperazines 0
Protease Inhibitors 0
Orotic Acid 61H4T033E5
3C-like proteinase, SARS-CoV-2 EC 3.4.22.-
Coronavirus 3C Proteases EC 3.4.22.28

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

116-128

Auteurs

Austin Clyde (A)

Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Stephanie Galanie (S)

Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Daniel W Kneller (DW)

Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
ORCID: 0000-0002-5416-5789

Heng Ma (H)

Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Yadu Babuji (Y)

Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Ben Blaiszik (B)

Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Alexander Brace (A)

Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Thomas Brettin (T)

Computing Environment and Life Sciences Directorate, Argonne National Laboratory, Lemont, Illinois 60439, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Kyle Chard (K)

Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Ryan Chard (R)

Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Leighton Coates (L)

Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
ORCID: 0000-0003-2342-049X

Ian Foster (I)

Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Darin Hauner (D)

Computational Biology Group, Biological Science Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Vilmos Kertesz (V)

Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
ORCID: 0000-0003-0186-5797

Neeraj Kumar (N)

Computational Biology Group, Biological Science Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
ORCID: 0000-0001-6713-2129

Hyungro Lee (H)

Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Zhuozhao Li (Z)

Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Andre Merzky (A)

Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Jurgen G Schmidt (JG)

Bioscience Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Li Tan (L)

Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Mikhail Titov (M)

Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Anda Trifan (A)

University of Illinois at Urbana-Champaign, Champaign, Illinois 61820, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Matteo Turilli (M)

Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States.
Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Hubertus Van Dam (H)

Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Srinivas C Chennubhotla (SC)

Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Shantenu Jha (S)

Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States.
Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Andrey Kovalevsky (A)

Second Target Station, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
ORCID: 0000-0003-4459-9142

Arvind Ramanathan (A)

Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
ORCID: 0000-0002-1622-5488

Martha S Head (MS)

Joint Institute for Biological Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

Rick Stevens (R)

Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
Computing Environment and Life Sciences Directorate, Argonne National Laboratory, Lemont, Illinois 60439, United States.
National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.

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Classifications MeSH

questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Utilisations thérapeutiques › Anti-infectieux › Antiviraux › High-Throughput Virtual Screening and...
questionsmedicales.fr › Maladies de l'appareil respiratoire › Infections de l'appareil respiratoire › Pneumopathie infectieuse › Pneumopathie virale › COVID-19 › High-Throughput Virtual Screening and...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines virales › Protéines virales non structurales › Protéases virales › Protéases virales 3C › Protéases 3C des coronavirus › High-Throughput Virtual Screening and...
questionsmedicales.fr › Eucaryotes › Animaux › Chordés › Vertébrés › Mammifères › Eutheria › Primates › Haplorhini › Catarrhini › Hominidae › Humains › High-Throughput Virtual Screening and...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › High-Throughput Virtual Screening and...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › High-Throughput Virtual Screening and...
questionsmedicales.fr › Composés hétérocycliques › Composés hétéromonocycliques › Pyrimidines › Pyrimidinones › Uracile › Acide orotique › High-Throughput Virtual Screening and...
questionsmedicales.fr › Composés hétérocycliques › Composés hétéromonocycliques › Pipérazines › High-Throughput Virtual Screening and...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Mécanismes moléculaires de l'action pharmacologique › Antienzymes › Inhibiteurs de protéases › High-Throughput Virtual Screening and...
questionsmedicales.fr › Virus › Virus à ARN › Virus à ARN à brin positif › Nidovirales › Coronaviridae › Coronavirus › Betacoronavirus › Virus du SRAS › SARS-CoV-2 › High-Throughput Virtual Screening and...