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Prodrugs as new therapies against Chagas disease: In vivo synergy between Trypanosoma cruzi proline racemase inhibitors and benznidazole

Guilherme Dias de Melo , Nicolas Coatnoan , Nicolas Gouault , Jean-François Cupif , Jacques Renault , et al.
Journal of Global Antimicrobial Resistance, 2022, 28, pp.84-89. ⟨10.1016/j.jgar.2021.10.030⟩
Article dans une revue hal-03504248v1
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Principal Component Analysis reveals correlation of cavities evolution and functional motions in proteins.

Nathan Desdouits , Michael Nilges , Arnaud Blondel
Journal of Molecular Graphics and Modelling, 2014, 55, pp.13-24. ⟨10.1016/j.jmgm.2014.10.011⟩
Article dans une revue pasteur-01133364v1

Tyrosine 319 in the interdomain B of ZAP-70 is a binding site for the Src homology 2 domain of Lck.

M. Pelosi , V. Di Bartolo , V. Mounier , D. Mège , J. M. Pascussi , et al.
Journal of Biological Chemistry, 1999, 274 (20), pp.14229-37. ⟨10.1074/jbc.274.20.14229⟩
Article dans une revue hal-00138125v1
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Use of allostery to identify inhibitors of calmodulin-induced activation of Bacillus anthracis edema factor

E. Laine , C. Goncalves , J. C. Karst , Aurélien Lesnard , Sylvain Rault , et al.
Proceedings of the National Academy of Sciences of the United States of America, 2010, 107 (25), pp.11277 - 11282. ⟨10.1073/pnas.0914611107⟩
Article dans une revue pasteur-01501815v1
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3D structures of the Plasmodium vivax subtilisin-like drug target SUB1 reveal conformational changes to accommodate a substrate-derived α-ketoamide inhibitor

Mariano Martinez , Fernando A Batista , Manon Maurel , Anthony Bouillon , Laura Ortega Varga , et al.
Acta crystallographica Section D : Structural biology [1993-..], 2023, 79 (8), ⟨10.1107/s2059798323004710⟩
Article dans une revue pasteur-04158872v1
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Analyzing in silico the relationship between the activation of the edema factor and its interaction with calmodulin

Irène Pitard , Damien Monet , Pierre L Goossens , Arnaud Blondel , Thérèse E Malliavin
Frontiers in Molecular Neuroscience, 2020, ⟨10.3389/fmolb.2020.586544⟩
Article dans une revue pasteur-02999615v2
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Impact of M36I polymorphism on the interaction of HIV-1 protease with its substrates: insights from molecular dynamics.

Mauricio Gs Costa , Técio G Benetti-Barbosa , Nathan Desdouits , Arnaud Blondel , Paulo M Bisch , et al.
BMC Genomics, 2014, 15 (Suppl 7), pp.S5. ⟨10.1186/1471-2164-15-S7-S5⟩
Article dans une revue pasteur-01402879v1
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Molecular motions as a drug target: mechanistic simulations of anthrax toxin edema factor function led to the discovery of novel allosteric inhibitors.

Elodie Laine , Leandro Martínez , Daniel Ladant , Thérèse Malliavin , Arnaud Blondel
Toxins, 2012, 4, pp.580-604. ⟨10.3390/toxins4080580⟩
Article dans une revue pasteur-01459064v1
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A highly sensitive cell-based luciferase assay for high-throughput automated screening of SARS-CoV-2 nsp5/3CLpro inhibitors

K.Y. Chen , T. Krischuns , L. Ortega Varga , E. Harigua-Souiai , S. Paisant , et al.
Antiviral Research, 2022, 201, pp.105272. ⟨10.1016/j.antiviral.2022.105272⟩
Article dans une revue pasteur-03840856v1
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Virtual Screening in Hepatitis B Virus Drug Discovery: Current Stateof- the-Art and Future Perspectives

Mohcine Elmessaoudi-Idrissi , Arnaud Blondel , Anass Kettani , Marc P Windisch , Soumaya Benjelloun , et al.
Current Medicinal Chemistry, 2018, 25 (23), pp.2709-2721. ⟨10.2174/0929867325666180221141451⟩
Article dans une revue pasteur-02528562v1
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Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis.

Emna Harigua-Souiai , Isidro Cortes-Ciriano , Nathan Desdouits , Thérèse E Malliavin , Ikram Guizani , et al.
BMC Bioinformatics, 2015, 16 (1), pp.93. ⟨10.1186/s12859-015-0518-z⟩
Article dans une revue pasteur-01144936v1
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Enzymatic and Molecular Characterization of Anti-Leishmania Molecules That Differently Target Leishmania and Mammalian eIF4A Proteins, LieIF4A and eIF4AMus

Yosser Zina Abdelkrim , Emna Harigua-Souiai , Imen Bassoumi-Jamoussi , Mourad Barhoumi , Josette Banroques , et al.
Molecules, 2022, 27 (18), pp.5890. ⟨10.3390/molecules27185890⟩
Article dans une revue hal-03813436v1
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The catalytic domains of C lostridium sordellii lethal toxin and related large clostridial glucosylating toxins specifically recognize the negatively charged phospholipids phosphatidylserine and phosphatidic acid

Carolina Varela Chavez , Sylviane Hoos , Georges Michel Haustant , Alexandre Chenal , Patrick England , et al.
Cellular Microbiology, 2015, 17 (10), pp.1477 - 1493. ⟨10.1111/cmi.12449⟩
Article dans une revue pasteur-01400914v1
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mkgridXf : Consistent Identification of Plausible Binding Sites Despite the Elusive Nature of Cavities and Grooves in Protein Dynamics

Damien Monet , Nathan Desdouits , Michael Nilges , Arnaud Blondel
Journal of Chemical Information and Modeling, 2019, 59 (8), pp.3506-3518. ⟨10.1021/acs.jcim.9b00103⟩
Article dans une revue pasteur-02503276v1

Bacterial intracellularly active toxins: Membrane localisation of the active domain

Carolina Varela-Chavez , Arnaud Blondel , Michel Popoff
Cellular Microbiology, 2020, 22 (7), pp.e13213. ⟨10.1111/cmi.13213⟩
Article dans une revue pasteur-03261443v1
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Drug Discovery Targeting Amino Acid Racemases

Paola Conti , Lucia Tamborini , Andrea Pinto , Arnaud Blondel , Paola Minoprio , et al.
Chemical Reviews, 2011, 111 (11), pp.6919-6946. ⟨10.1021/cr2000702⟩
Article dans une revue pasteur-02510858v1
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Functional Motions Modulating VanA Ligand Binding Unraveled by Self-Organizing Maps

Guillaume Bouvier , Nathalie Duclert-Savatier , Nathan Desdouits , Djalal Meziane-Cherif , Arnaud Blondel , et al.
Journal of Chemical Information and Modeling, 2014, 54 (1), pp.289-301. ⟨10.1021/ci400354b⟩
Article dans une revue pasteur-02510864v1
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Designed mono- and di-covalent inhibitors trap modeled functional motions for Trypanosoma cruzi proline racemase in crystallography

Patricia de Aguiar Amaral , Delphine Autheman , Guilherme Dias de Melo , Nicolas Gouault , Jean-François Cupif , et al.
PLoS Neglected Tropical Diseases, 2018, 12 (10), ⟨10.1371/journal.pntd.0006853⟩
Article dans une revue hal-01935360v1
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Activation of the Edema Factor of Bacillus anthracis by Calmodulin: Evidence of an Interplay between the EF-Calmodulin Interaction and Calcium Binding

Elodie Laine , Leandro Martínez , Arnaud Blondel , Thérèse Malliavin
Biophysical Journal, 2010, 99 (7), pp.2264-2272. ⟨10.1016/j.bpj.2010.07.044⟩
Article dans une revue pasteur-02510853v1
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The Tip of the Four N-Terminal α-Helices of Clostridium sordellii Lethal Toxin Contains the Interaction Site with Membrane Phosphatidylserine Facilitating Small GTPases Glucosylation

Carolina Varela Chavez , Georges Haustant , Bruno Baron , Patrick England , Alexandre Chenal , et al.
Toxins, 2016, 8 (4), pp.90 - 90. ⟨10.3390/toxins8040090⟩
Article dans une revue pasteur-01406497v1
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Identification of Cinnamic Acid Derivatives As Novel Antagonists of the Prokaryotic Proton-Gated Ion Channel GLIC

Marie S. Prevost , Sandrine Delarue-Cochin , Justine Marteaux , Claire Colas , Catherine van Renterghem , et al.
Journal of Medicinal Chemistry, 2013, 56 (11), pp.4619 - 4630. ⟨10.1021/jm400374q⟩
Article dans une revue pasteur-01721702v1
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The steroid derivative 6-aminocholestanol inhibits the DEAD-box helicase eIF4A (LieIF4A) from the Trypanosomatid parasite Leishmania by perturbing the RNA and ATP binding sites

Yosser Zina Abdelkrim , Emna Harigua-Souiai , Mourad Barhoumi , Josette Banroques , Arnaud Blondel , et al.
Molecular and Biochemical Parasitology, 2018, 226, pp.9-19. ⟨10.1016/j.molbiopara.2018.10.001⟩
Article dans une revue pasteur-02528567v1
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Identification of novel leishmanicidal molecules by virtual and biochemical screenings targeting Leishmania eukaryotic translation initiation factor 4A

Emna Harigua-Souiai , Yosser Zina Abdelkrim , Imen Bassoumi-Jamoussi , Ons Zakraoui , Guillaume Bouvier , et al.
PLoS Neglected Tropical Diseases, 2018, 12 (1), pp.e0006160. ⟨10.1371/journal.pntd.0006160⟩
Article dans une revue pasteur-01968424v1
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Discrimination of agonists versus antagonists of nicotinic ligands based on docking onto AChBP structures.

Antoine Taly , Claire Colas , Thérèse Malliavin , Arnaud Blondel , Michael Nilges , et al.
Journal of Molecular Graphics and Modelling, 2011, 30, pp.100-9. ⟨10.1016/j.jmgm.2011.06.008⟩
Article dans une revue pasteur-01459822v1
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Mechanism of reactant and product dissociation from the anthrax edema factor: A locally enhanced sampling and steered molecular dynamics study

Leandro Martínez , Thérèse Malliavin , Arnaud Blondel
Proteins - Structure, Function and Bioinformatics, 2011, 79 (5), pp.1649-1661. ⟨10.1002/prot.22991⟩
Article dans une revue istex pasteur-02510854v1

An automatic tool to analyze and cluster macromolecular conformations based on self-organizing maps.

Guillaume Bouvier , Nathan Desdouits , Mathias Ferber , Arnaud Blondel , Michael Nilges
Bioinformatics, 2015, 31 (9), pp.1490-1492. ⟨10.1093/bioinformatics/btu849⟩
Article dans une revue pasteur-01145388v1
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Combined approaches for drug design points the way to novel proline racemase inhibitor candidates to fight Chagas' disease.

Armand Berneman , Lory Montout , Sophie Goyard , Nathalie Chamond , Alain Cosson , et al.
PLoS ONE, 2013, 8 (4), pp.e60955. ⟨10.1371/journal.pone.0060955⟩
Article dans une revue hal-00833388v1