Works by Maigret, Bernard

Results: 45

Selection of potential anti-adhesion drugs by in silico approaches targeted to ALS3 from Candida albicans.

Published in:

Biotechnology Letters, 2019, v. 41, n. 12, p. 1391, doi. 10.1007/s10529-019-02747-6

By:

Kioshima, Erika Seki;
Shinobu-Mesquita, Cristiane Suemi;
Abadio, Ana Karina Rodrigues;
Felipe, Maria Sueli Soares;
Svidzinski, Terezinha Inez Estivalet;
Maigret, Bernard

Publication type:

Article

New insights into the human 5-HT;4 receptor binding site: exploration of a hydrophobic pocket.

Published in:

British Journal of Pharmacology, 2004, v. 143, n. 3, p. 361, doi. 10.1038/sj.bjp.0705950

By:

Rivail, Lucie;
Giner, Mireille;
Gastineau, Monique;
Berthouze, Magali;
Soulier, Jean-Louis;
Fischmeister, Rodolphe;
Lezoualc'h, Frank;
Maigret, Bernard;
Sicsic, Sames;
Berque-Bestel, Isabelle

Publication type:

Article

Two New 1,3,4-Oxadiazoles With Effective Antifungal Activity Against Candida albicans.

Published in:

Frontiers in Microbiology, 2019, p. 1, doi. 10.3389/fmicb.2019.02130

By:

Capoci, Isis Regina Grenier;
Sakita, Karina Mayumi;
Faria, Daniella Renata;
Rodrigues-Vendramini, Franciele Abigail Vilugron;
Arita, Glaucia Sayuri;
de Oliveira, Admilton Gonçalves;
Felipe, Maria Sueli;
Maigret, Bernard;
Bonfim-Mendonça, Patricia de Souza;
Kioshima, Erika Seki;
Svidzinski, Terezinha Inez Estivalet

Publication type:

Article

Characterization of a relaxase belonging to the MOBT family, a widespread family in Firmicutes mediating the transfer of ICEs.

Published in:

Mobile DNA, 2019, v. 10, n. 1, p. N.PAG, doi. 10.1186/s13100-019-0160-9

By:

Soler, Nicolas;
Robert, Emilie;
Chauvot de Beauchêne, Isaure;
Monteiro, Philippe;
Libante, Virginie;
Maigret, Bernard;
Staub, Johan;
Ritchie, David W.;
Guédon, Gérard;
Payot, Sophie;
Devignes, Marie-Dominique;
Leblond-Bourget, Nathalie

Publication type:

Article

SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces.

Published in:

Journal of Molecular Modeling, 2008, v. 14, n. 5, p. 393, doi. 10.1007/s00894-008-0286-z

By:

Wensheng Cai;
Jiawei Xu;
Xueguang Shao;
Vincent Leroux;
Alexandre Beautrait;
Bernard Maigret

Publication type:

Article

Exploring the binding pocket for pyridopyrimidine ligands at the CCK1 receptor by molecular docking.

Published in:

Journal of Molecular Modeling, 2008, v. 14, n. 4, p. 303, doi. 10.1007/s00894-008-0271-6

By:

Amel Toumi-Maouche;
Boubekeur Maouche;
Safia TaÃ¯ri-Kellou;
Salima El-Aoufi;
Mercedes MartÃn-MartÃnez;
Rosario GonzÃ¡lez-MuÃ±iz;
Daniel Fourmy;
Bernard Maigret

Publication type:

Article

Multiple-step virtual screening using VSM-G: overview and validation of fast geometrical matching enrichment.

Published in:

Journal of Molecular Modeling, 2008, v. 14, n. 2, p. 135, doi. 10.1007/s00894-007-0257-9

By:

Alexandre Beautrait;
Vincent Leroux;
Matthieu Chavent;
LÃ©o Ghemtio;
Marie-Dominique Devignes;
Malika SmaÃ¯l-Tabbone;
Wensheng Cai;
Xuegang Shao;
Gilles Moreau;
Peter Bladon;
Jianhua Yao;
Bernard Maigret

Publication type:

Article

Early events in the folding of an amphipathic peptide: A multinanosecond molecular dynamics study.

Published in:

Proteins, 1999, v. 36, n. 4, p. 383, doi. 10.1002/(SICI)1097-0134(19990901)36:4<383::AID-PROT2>3.0.CO;2-P

By:

Chipot, Christophe;
Maigret, Bernard;
Pohorille, Andrew

Publication type:

Article

Molecular-evaluated and explainable drug repurposing for COVID-19 using ensemble knowledge graph embedding.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-30095-z

By:

Islam, Md Kamrul;
Amaya-Ramirez, Diego;
Maigret, Bernard;
Devignes, Marie-Dominique;
Aridhi, Sabeur;
Smaïl-Tabbone, Malika

Publication type:

Article

Molecular simulations using spherical harmonics.

Published in:

Chinese Journal of Chemistry, 2003, v. 21, n. 10, p. 1252, doi. 10.1002/cjoc.20030211004

By:

Cai, Wen-Sheng;
Xu, Jia-Wei;
Shao, Xue-Guang;
Maigret, Bernard

Publication type:

Article

New approach for representation of molecular surface.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 16, p. 1805, doi. 10.1002/(SICI)1096-987X(199812)19:16<1805::AID-JCC2>3.0.CO;2-P

By:

Cai, Wensheng;
Zhang, Maosen;
Maigret, Bernard

Publication type:

Article

Quantum mechanical computations on very large molecular systems: The local self-consistent field method.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 3, p. 269, doi. 10.1002/jcc.540150303

By:

Théry, Vincent;
Rinaldi, Daniel;
Rivail, Jean-Louis;
Maigret, Bernard;
Ferenczy, György G.

Publication type:

Article

Identification of novel Trypanosoma cruzi prolyl oligopeptidase inhibitors by structure-based virtual screening.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 12, p. 1165, doi. 10.1007/s10822-016-9985-1

By:

Motta, Flávia;
de Almeida, Hugo;
Santana, Jaime;
Bastos, Izabela;
Leroux, Vincent;
Maigret, Bernard;
Grellier, Philippe

Publication type:

Article

Involvement of arginine 878 together with Ca2+ in mouse aminopeptidase A substrate specificity for N-terminal acidic amino-acid residues.

Published in:

PLoS ONE, 2017, v. 12, n. 9, p. 1, doi. 10.1371/journal.pone.0184237

By:

Couvineau, Pierre;
de Almeida, Hugo;
Maigret, Bernard;
Llorens-Cortes, Catherine;
Iturrioz, Xavier

Publication type:

Article

Ammonia channeling in bacterial glucosamine-6-phosphate synthase (Glms): Molecular dynamics simulations and kinetic studies of protein mutants

Published in:

FEBS Letters, 2007, v. 581, n. 16, p. 2981, doi. 10.1016/j.febslet.2007.05.068

By:

Floquet, Nicolas;
Mouilleron, Stéphane;
Daher, Rasha;
Maigret, Bernard;
Badet, Bernard;
Badet-Denisot, Marie-Ange

Publication type:

Article

Arginine 197 of the cholecystokinin-A receptor binding site interacts with the sulfate of the peptide agonist cholecystokinin.

Published in:

Protein Science: A Publication of the Protein Society, 1999, v. 8, n. 11, p. 2347, doi. 10.1110/ps.8.11.2347

By:

Gigouj, Véronique;
Escrieut, Chantal;
Silvente-Poirot, Sandrine;
Bouisson, Michèle;
Vaysse, Nicole;
Fourmy, Daniel;
Maigret, Bernard;
Fehrentz, Jean-Alain;
Martinez, Jean;
Moroder, Luis;
Gully, Danielle

Publication type:

Article

Modeling and minimizing CAPRI round 30 symmetrical protein complexes from CASP-11 structural models.

Published in:

Proteins, 2017, v. 85, n. 3, p. 463, doi. 10.1002/prot.25182

By:

El Houasli, Marwa;
Maigret, Bernard;
Devignes, Marie‐Dominique;
Ghoorah, Anisah W.;
Grudinin, Sergei;
Ritchie, David W.

Publication type:

Article

Exploring c-Met kinase flexibility by sampling and clustering its conformational space.

Published in:

Proteins, 2012, v. 80, n. 4, p. 1227, doi. 10.1002/prot.24021

By:

Asses, Yasmine;
Venkatraman, Vishwesh;
Leroux, Vincent;
Ritchie, David W.;
Maigret, Bernard

Publication type:

Article

Induced fit in liver X receptor beta: A molecular dynamics-based investigation.

Published in:

Proteins, 2008, v. 72, n. 3, p. 873, doi. 10.1002/prot.21977

By:

Beautrait, Alexandre;
Karaboga, Arnaud S.;
Souchet, Michel;
Maigret, Bernard

Publication type:

Article

GPCRs from fusarium graminearum detection, modeling and virtual screening - the search for new routes to control head blight disease.

Published in:

BMC Bioinformatics, 2016, v. 17, p. 39, doi. 10.1186/s12859-016-1342-9

By:

Bresso, Emmanuel;
Togawa, Roberto;
Hammond-Kosack, Kim;
Urban, Martin;
Maigret, Bernard;
Martins, Natalia Florencio

Publication type:

Article

Subtle Changes at the RBD/hACE2 Interface During SARS-CoV-2 Variant Evolution: A Molecular Dynamics Study.

Published in:

Biomolecules (2218-273X), 2025, v. 15, n. 4, p. 541, doi. 10.3390/biom15040541

By:

Gheeraert, Aria;
Leroux, Vincent;
Mias-Lucquin, Dominique;
Karami, Yasaman;
Vuillon, Laurent;
Chauvot de Beauchêne, Isaure;
Devignes, Marie-Dominique;
Rivalta, Ivan;
Maigret, Bernard;
Chaloin, Laurent

Publication type:

Article

Analysis of c-Met Kinase Domain Complexes: A New Specific Catalytic Site Receptor Model for Defining Binding Modes of ATP-Competitive Ligands.

Published in:

Chemical Biology & Drug Design, 2009, v. 74, n. 6, p. 560, doi. 10.1111/j.1747-0285.2009.00895.x

By:

Asses, Yasmine;
Leroux, Vincent;
Tairi-Kellou, Safia;
Dono, Rosanna;
Maina, Flavio;
Maigret, Bernard

Publication type:

Article

New structural insights into the apelin receptor: identification of key residues for apelin binding.

Published in:

FASEB Journal, 2015, v. 29, n. 1, p. 314, doi. 10.1096/fj.14-256339

By:

Gerbier, Romain;
Leroux, Vincent;
Couvineau, Pierre;
Alvear-Perez, Rodrigo;
Maigret, Bernard;
Llorens-Cortes, Catherine;
Iturrioz, Xavier

Publication type:

Article

Identification and pharmacological properties of E339-3D6, the first nonpeptidic apelin receptor agonist.

Published in:

FASEB Journal, 2010, v. 24, n. 5, p. 1506, doi. 10.1096/fj.09-140715

By:

Iturrioz, Xavier;
Alvear-Perez, Rodrigo;
De Mota, Nadia;
Franchet, Christel;
Guillier, Fabrice;
Leroux, Vincent;
Dabire, Hubert;
Le Jouan, Melissande;
Chabane, Hadjila;
Gerbier, Romain;
Bonnet, Dominique;
Berdeaux, Alain;
Maigret, Bernard;
Galzi, Jean-Luc;
Hibert, Marcel;
Llorens-Cortes, Catherine

Publication type:

Article

Structural insight into the catalytic mechanism and inhibitor binding of aminopeptidase A.

Published in:

Biochemical Journal, 2020, v. 477, n. 21, p. 4133, doi. 10.1042/BCJ20200307

By:

Couvineau, Pierre;
De Almeida, Hugo;
Leroux, Vincent;
Roques, Bernard;
Maigret, Bernard;
Llorens-Cortes, Catherine;
Iturrioz, Xavier

Publication type:

Article

Antifungal activity of two oxadiazole compounds for the paracoccidioidomycosis treatment.

Published in:

PLoS Neglected Tropical Diseases, 2019, v. 13, n. 6, p. 1, doi. 10.1371/journal.pntd.0007441

By:

Rodrigues-Vendramini, Franciele Abigail Vilugron;
Faria, Daniella Renata;
Arita, Glaucia Sayuri;
Capoci, Isis Regina Grenier;
Sakita, Karina Mayumi;
Caparroz-Assef, Silvana Martins;
Becker, Tania Cristina Alexandrino;
de Souza Bonfim-Mendonça, Patrícia;
Felipe, Maria Sueli;
Svidzinski, Terezinha Inez Estivalet;
Maigret, Bernard;
Kioshima, Érika Seki

Publication type:

Article

Identification of New Antifungal Compounds Targeting Thioredoxin Reductase of Paracoccidioides Genus.

Published in:

PLoS ONE, 2015, v. 10, n. 11, p. 1, doi. 10.1371/journal.pone.0142926

By:

Abadio, Ana Karina Rodrigues;
Kioshima, Erika Seki;
Leroux, Vincent;
Martins, Natalia Florêncio;
Maigret, Bernard;
Felipe, Maria Sueli Soares

Publication type:

Article

New Binding Site Conformations of the Dengue Virus NS3 Protease Accessed by Molecular Dynamics Simulation.

Published in:

PLoS ONE, 2013, v. 8, n. 8, p. 1, doi. 10.1371/journal.pone.0072402

By:

de Almeida, Hugo;
Bastos, Izabela M. D.;
Ribeiro, Bergmann M.;
Maigret, Bernard;
Santana, Jaime M.

Publication type:

Article

A new class of peptides from wasp venom: a pathway to antiepileptic/neuroprotective drugs.

Published in:

Brain Communications, 2023, v. 5, n. 1, p. 1, doi. 10.1093/braincomms/fcad016

By:

Renata Mortari, Márcia;
Cunha, Alexandra O. S.;
dos Anjos, Lilian C.;
Amaral, Henrique O.;
Torres Quintanilha, Maria Varela;
Gelfuso, Erica A.;
Homem-de-Mello, Mauricio;
de Almeida, Hugo;
Rego, Solange;
Maigret, Bernard;
Lopes, Norberto P.;
dos Santos, Wagner F.

Publication type:

Article

1,3,4-oxadiazoles with effective anti-mycobacterial activity.

Published in:

Letters in Applied Microbiology, 2025, v. 78, n. 3, p. 1, doi. 10.1093/lambio/ovaf029

By:

Andriato, Patrícia de Mattos;
Baldin, Vanessa Pietrowski;
de Almeida, Aryadne Larissa;
Sampiron, Eloisa Gibin;
de Vasconcelos, Sandra Sayuri Nakamura;
Caleffi-Fercioli, Katiany Rizzieri;
Scodro, Regiane Bertin de Lima;
Meneguello, Jean Eduardo;
Maigret, Bernard;
Kioshima, Érika Seki;
Cardoso, Rosilene Fressatti

Publication type:

Article

Modeling enzyme-inhibitor interactions in serine proteases.

Published in:

International Journal of Quantum Chemistry, 1999, v. 74, n. 3, p. 299, doi. 10.1002/(SICI)1097-461X(1999)74:3<299::AID-QUA3>3.0.CO;2-K

By:

Ramos, Maria João;
Melo, André;
Henriques, Elsa S.;
Gomes, José A. N. F.;
Reuter, Nathalie;
Maigret, Bernard;
Floriano, Wely B.;
Nascimento, Marco A. C.

Publication type:

Article

Identification of new putative inhibitors of Mycobacterium tuberculosis 3-dehydroshikimate dehydratase from a combination of ligand- and structure-based and deep learning in silico approaches.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 7, p. 2971, doi. 10.1080/07391102.2022.2042389

By:

Souza, João Vítor Perez de;
Kioshima, Erika Seki;
Murase, Letícia Sayuri;
Lima, Diego de Souza;
Seixas, Flavio Augusto Vicente;
Maigret, Bernard;
Cardoso, Rosilene Fressatti

Publication type:

Article

Molecular orbital calculations on the conformation of polypeptides and proteins. VIII. The conformational energy maps and stereochemical rotational slates of the asparaginyl, glutaminyl aspartyl and glutamyl residues.

Published in:

Biopolymers, 1971, v. 10, n. 9, p. 1649, doi. 10.1002/bip.360100918

By:

Maigret, Bernard;
Perahia, David;
Pullman, Bernard

Publication type:

Article

Molecular orbital calculations on the conformation of polypeptides and proteins. V. Conformational energy maps and stereochemical rotational states of aliphatic residues.

Published in:

Biopolymers, 1971, v. 10, n. 3, p. 491, doi. 10.1002/bip.360100306

By:

Maigret, Bernard;
Perahia, David;
Pullman, Bernard

Publication type:

Article

Molecular orbital calculations on the conformation of polypeptides and proteins. II. Conformational energy maps and stereochemical rotational states of aromatic residues.

Published in:

Biopolymers, 1971, v. 10, n. 1, p. 107, doi. 10.1002/bip.360100109

By:

Maigret, Bernard;
Pullman, Bernard;
Perahia, David

Publication type:

Article

Fungi Tryptophan Synthases: What Is the Role of the Linker Connecting the α and β Structural Domains in Hemileia vastatrix TRPS? A Molecular Dynamics Investigation.

Published in:

Molecules, 2024, v. 29, n. 4, p. 756, doi. 10.3390/molecules29040756

By:

Martins, Natália F.;
Viana, Marcos J. A.;
Maigret, Bernard

Publication type:

Article

Computational Strategy for Minimizing Mycotoxins in Cereal Crops: Assessment of the Biological Activity of Compounds Resulting from Virtual Screening.

Published in:

Molecules, 2022, v. 27, n. 8, p. N.PAG, doi. 10.3390/molecules27082582

By:

Atanasova, Vessela;
Bresso, Emmanuel;
Maigret, Bernard;
Martins, Natalia Florencio;
Richard-Forget, Florence

Publication type:

Article

Molecular Dynamic Simulations to Probe Stereoselectivity of Tiagabine Binding with Human GAT1.

Published in:

Molecules, 2020, v. 25, n. 20, p. 4745, doi. 10.3390/molecules25204745

By:

Zafar, Sadia;
Jabeen, Ishrat;
De Rosa, Maria Cristina;
Maigret, Bernard

Publication type:

Article

Prediction of Premature Termination Codon Suppressing Compounds for Treatment of Duchenne Muscular Dystrophy Using Machine Learning.

Published in:

Molecules, 2020, v. 25, n. 17, p. 3886, doi. 10.3390/molecules25173886

By:

Wang, Kate;
Romm, Eden L.;
Kouznetsova, Valentina L.;
Tsigelny, Igor F.;
Maigret, Bernard;
Gentili, Pier Luigi

Publication type:

Article

Data and Text Mining Help Identify Key Proteins Involved in the Molecular Mechanisms Shared by SARS-CoV-2 and HIV-1.

Published in:

Molecules, 2020, v. 25, n. 12, p. 2944, doi. 10.3390/molecules25122944

By:

Tarasova, Olga;
Ivanov, Sergey;
Filimonov, Dmitry A.;
Poroikov, Vladimir;
Geronikaki, Athina;
Maigret, Bernard

Publication type:

Article

How Sure Can We Be about ML Methods-Based Evaluation of Compound Activity: Incorporation of Information about Prediction Uncertainty Using Deep Learning Techniques.

Published in:

Molecules, 2020, v. 25, n. 6, p. 1452, doi. 10.3390/molecules25061452

By:

Sieradzki, Igor;
Leśniak, Damian;
Podlewska, Sabina;
Tsigelny, Igor F.;
Maigret, Bernard

Publication type:

Article

Large-Scale Virtual Screening Against the MET Kinase Domain Identifies a New Putative Inhibitor Type.

Published in:

Molecules, 2020, v. 25, n. 4, p. 938, doi. 10.3390/molecules25040938

By:

Bresso, Emmanuel;
Furlan, Alessandro;
Noel, Philippe;
Leroux, Vincent;
Maina, Flavio;
Dono, Rosanna;
Maigret, Bernard

Publication type:

Article

A Chemosensory GPCR as a Potential Target to Control the Root-Knot Nematode Meloidogyne incognita Parasitism in Plants.

Published in:

Molecules, 2019, v. 24, n. 20, p. 3798, doi. 10.3390/molecules24203798

By:

Bresso, Emmanuel;
Fernandez, Diana;
Amora, Deisy X.;
Noel, Philippe;
Petitot, Anne-Sophie;
de Sa, Maria-Eugênia Lisei;
Albuquerque, Erika V. S.;
Danchin, Etienne G. J.;
Maigret, Bernard;
Martins, Natália F.

Publication type:

Article

Role of the Sortase A in the Release of Cell-Wall Proteinase PrtS in the Growth Medium of Streptococcus thermophilus 4F44.

Published in:

Microorganisms, 2021, v. 9, n. 11, p. 2380, doi. 10.3390/microorganisms9112380

By:

Awussi, Ahoefa Ablavi;
Roux, Emeline;
Humeau, Catherine;
Hafeez, Zeeshan;
Maigret, Bernard;
Chang, Oun Ki;
Lecomte, Xavier;
Humbert, Gérard;
Miclo, Laurent;
Genay, Magali;
Perrin, Clarisse;
Dary-Mourot, Annie

Publication type:

Article

Comparative genomics allowed the identification of drug targets against human fungal pathogens.

Published in:

BMC Genomics, 2011, v. 12, n. 1, p. 75, doi. 10.1186/1471-2164-12-75

By:

Abadio, Ana Karina R.;
Kioshima, Erika S.;
Teixeira, Marcus M.;
Martins, Natalia F.;
Maigret, Bernard;
Felipe, Maria Sueli S.

Publication type:

Article