Computationally driven discovery of SARS-CoV-2 M


Journal

Chemical science
ISSN: 2041-6520
Titre abrégé: Chem Sci
Pays: England
ID NLM: 101545951

Informations de publication

Date de publication:
30 Mar 2022
Historique:
received: 25 10 2021
accepted: 03 02 2022
entrez: 18 4 2022
pubmed: 19 4 2022
medline: 19 4 2022
Statut: epublish

Résumé

We report a fast-track computationally driven discovery of new SARS-CoV-2 main protease (M

Identifiants

pubmed: 35432906
doi: 10.1039/d1sc05892d
pii: d1sc05892d
pmc: PMC8966641
doi:

Types de publication

Journal Article

Langues

eng

Pagination

3674-3687

Informations de copyright

This journal is © The Royal Society of Chemistry.

Déclaration de conflit d'intérêts

P. R., M. M., L. L., J. W. P. and J.-P. P. are co-founders and shareholders of Qubit Pharmaceuticals.

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Auteurs

Léa El Khoury (L)

Qubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.

Zhifeng Jing (Z)

Qubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.

Alberto Cuzzolin (A)

Chiesi Farmaceutici S.p.A, Nuovo Centro Ricerche Largo Belloli 11a 43122 Parma Italy.

Alessandro Deplano (A)

Pharmacelera, Torre R, 4a planta Despatx A05, Parc Cientific de Barcelona, Baldiri Reixac 8 08028 Barcelona Spain.

Daniele Loco (D)

Qubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.

Boris Sattarov (B)

Qubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.

Florent Hédin (F)

Qubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.

Sebastian Wendeborn (S)

University of Applied Sciences and Arts Northwestern Switzerland, School of LifeSciences Hofackerstrasse 30 CH-4132 Muttenz Switzerland.

Chris Ho (C)

Qubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.

Dina El Ahdab (D)

Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS 75005 Paris France jean-philip.piquemal@sorbonne-universite.fr.

Theo Jaffrelot Inizan (T)

Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS 75005 Paris France jean-philip.piquemal@sorbonne-universite.fr.

Mattia Sturlese (M)

Molecular Modeling Section, Department of Pharmaceutical and Pharmacological Sciences, University of Padua via F. Marzolo 5 35131 Padova Italy.

Alice Sosic (A)

Department of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5 35131 Padova Italy.

Martina Volpiana (M)

Department of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5 35131 Padova Italy.

Angela Lugato (A)

Department of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5 35131 Padova Italy.

Marco Barone (M)

Department of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5 35131 Padova Italy.

Barbara Gatto (B)

Department of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5 35131 Padova Italy.

Maria Ludovica Macchia (ML)

Department of Pharmaceutical and Pharmacological Sciences, University of Padova via Marzolo 5 35131 Padova Italy.

Massimo Bellanda (M)

Department of Chemistry, University of Padova via Marzolo 1 35131 Padova Italy.

Roberto Battistutta (R)

Department of Chemistry, University of Padova via Marzolo 1 35131 Padova Italy.

Cristiano Salata (C)

Department of Molecular Medicine, University of Padua via Gabelli 63 35121 Padova Italy.

Ivan Kondratov (I)

Enamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.

Rustam Iminov (R)

Enamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.

Andrii Khairulin (A)

Enamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.

Yaroslav Mykhalonok (Y)

Enamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.

Anton Pochepko (A)

Enamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.

Volodymyr Chashka-Ratushnyi (V)

Enamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.

Iaroslava Kos (I)

Enamine Ltd 78 Chervonotkats'ka Str. Kyiv 02094 Ukraine.

Stefano Moro (S)

Molecular Modeling Section, Department of Pharmaceutical and Pharmacological Sciences, University of Padua via F. Marzolo 5 35131 Padova Italy.

Matthieu Montes (M)

Laboratoire GBCM, EA7528, Conservatoire National des Arts et Métiers, Hesam Université 2 Rue Conte 75003 Paris France.

Pengyu Ren (P)

University of Texas at Austin, Department of Biomedical Engineering TX 78712 USA.

Jay W Ponder (JW)

Department of Chemistry, Washington University in Saint Louis MO 63130 USA.
Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine MO 63110 USA.

Louis Lagardère (L)

Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS 75005 Paris France jean-philip.piquemal@sorbonne-universite.fr.

Jean-Philip Piquemal (JP)

Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS 75005 Paris France jean-philip.piquemal@sorbonne-universite.fr.
Institut Universitaire de France 75005 Paris France.

Davide Sabbadin (D)

Qubit Pharmaceuticals, Incubateur Paris Biotech Santé 24 Rue du Faubourg Saint Jacques 75014 Paris France davide@qubit-pharmaceuticals.com.

Classifications MeSH