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Items: 1 to 50 of 135

1.

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

Kioshima ES, Shinobu-Mesquita CS, Abadio AKR, Felipe MSS, Svidzinski TIE, Maigret B.

Biotechnol Lett. 2019 Dec;41(12):1391-1401. doi: 10.1007/s10529-019-02747-6. Epub 2019 Oct 29.

PMID:
31659577
2.

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

Bresso E, Fernandez D, Amora DX, Noel P, Petitot AS, de Sa ML, Albuquerque EVS, Danchin EGJ, Maigret B, Martins NF.

Molecules. 2019 Oct 22;24(20). pii: E3798. doi: 10.3390/molecules24203798.

3.

Blind prediction of homo- and hetero-protein complexes: The CASP13-CAPRI experiment.

Lensink MF, Brysbaert G, Nadzirin N, Velankar S, Chaleil RAG, Gerguri T, Bates PA, Laine E, Carbone A, Grudinin S, Kong R, Liu RR, Xu XM, Shi H, Chang S, Eisenstein M, Karczynska A, Czaplewski C, Lubecka E, Lipska A, Krupa P, Mozolewska M, Golon Ł, Samsonov S, Liwo A, Crivelli S, Pagès G, Karasikov M, Kadukova M, Yan Y, Huang SY, Rosell M, Rodríguez-Lumbreras LA, Romero-Durana M, Díaz-Bueno L, Fernandez-Recio J, Christoffer C, Terashi G, Shin WH, Aderinwale T, Maddhuri Venkata Subraman SR, Kihara D, Kozakov D, Vajda S, Porter K, Padhorny D, Desta I, Beglov D, Ignatov M, Kotelnikov S, Moal IH, Ritchie DW, Chauvot de Beauchêne I, Maigret B, Devignes MD, Ruiz Echartea ME, Barradas-Bautista D, Cao Z, Cavallo L, Oliva R, Cao Y, Shen Y, Baek M, Park T, Woo H, Seok C, Braitbard M, Bitton L, Scheidman-Duhovny D, Dapkūnas J, Olechnovič K, Venclovas Č, Kundrotas PJ, Belkin S, Chakravarty D, Badal VD, Vakser IA, Vreven T, Vangaveti S, Borrman T, Weng Z, Guest JD, Gowthaman R, Pierce BG, Xu X, Duan R, Qiu L, Hou J, Ryan Merideth B, Ma Z, Cheng J, Zou X, Koukos PI, Roel-Touris J, Ambrosetti F, Geng C, Schaarschmidt J, Trellet ME, Melquiond ASJ, Xue L, Jiménez-García B, van Noort CW, Honorato RV, Bonvin AMJJ, Wodak SJ.

Proteins. 2019 Dec;87(12):1200-1221. doi: 10.1002/prot.25838. Epub 2019 Oct 25.

PMID:
31612567
4.

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

Capoci IRG, Sakita KM, Faria DR, Rodrigues-Vendramini FAV, Arita GS, de Oliveira AG, Felipe MS, Maigret B, Bonfim-Mendonça PS, Kioshima ES, Svidzinski TIE.

Front Microbiol. 2019 Sep 12;10:2130. doi: 10.3389/fmicb.2019.02130. eCollection 2019.

5.

Antifungal activity of two oxadiazole compounds for the paracoccidioidomycosis treatment.

Rodrigues-Vendramini FAV, Faria DR, Arita GS, Capoci IRG, Sakita KM, Caparroz-Assef SM, Becker TCA, de Souza Bonfim-Mendonça P, Felipe MS, Svidzinski TIE, Maigret B, Kioshima ÉS.

PLoS Negl Trop Dis. 2019 Jun 4;13(6):e0007441. doi: 10.1371/journal.pntd.0007441. eCollection 2019 Jun.

6.

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

Soler N, Robert E, Chauvot de Beauchêne I, Monteiro P, Libante V, Maigret B, Staub J, Ritchie DW, Guédon G, Payot S, Devignes MD, Leblond-Bourget N.

Mob DNA. 2019 May 3;10:18. doi: 10.1186/s13100-019-0160-9. eCollection 2019.

7.

Repurposing approach identifies new treatment options for invasive fungal disease.

Capoci IRG, Faria DR, Sakita KM, Rodrigues-Vendramini FAV, Bonfim-Mendonça PS, Becker TCA, Kioshima ÉS, Svidzinski TIE, Maigret B.

Bioorg Chem. 2019 Mar;84:87-97. doi: 10.1016/j.bioorg.2018.11.019. Epub 2018 Nov 19.

PMID:
30496872
8.

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

Couvineau P, de Almeida H, Maigret B, Llorens-Cortes C, Iturrioz X.

PLoS One. 2017 Sep 6;12(9):e0184237. doi: 10.1371/journal.pone.0184237. eCollection 2017.

9.

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

Bresso E, Togawa R, Hammond-Kosack K, Urban M, Maigret B, Martins NF.

BMC Bioinformatics. 2016 Dec 15;17(Suppl 18):463. doi: 10.1186/s12859-016-1342-9.

10.

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

El Houasli M, Maigret B, Devignes MD, Ghoorah AW, Grudinin S, Ritchie DW.

Proteins. 2017 Mar;85(3):463-469. doi: 10.1002/prot.25182. Epub 2016 Oct 24.

PMID:
27701764
11.

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

de Almeida H, Leroux V, Motta FN, Grellier P, Maigret B, Santana JM, Bastos IM.

J Comput Aided Mol Des. 2016 Dec;30(12):1165-1174. doi: 10.1007/s10822-016-9985-1. Epub 2016 Oct 21.

PMID:
27770305
12.

Carbohydrate-based peptidomimetics targeting neuropilin-1: Synthesis, molecular docking study and in vitro biological activities.

Richard M, Chateau A, Jelsch C, Didierjean C, Manival X, Charron C, Maigret B, Barberi-Heyob M, Chapleur Y, Boura C, Pellegrini-Moïse N.

Bioorg Med Chem. 2016 Nov 1;24(21):5315-5325. doi: 10.1016/j.bmc.2016.08.052. Epub 2016 Aug 29.

PMID:
27622745
13.

Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase-a potential target to reduce Fusarium head blight disease.

Bresso E, Leroux V, Urban M, Hammond-Kosack KE, Maigret B, Martins NF.

J Mol Model. 2016 Jul;22(7):163. doi: 10.1007/s00894-016-3021-1. Epub 2016 Jun 21.

PMID:
27324634
14.

Prediction of homoprotein and heteroprotein complexes by protein docking and template-based modeling: A CASP-CAPRI experiment.

Lensink MF, Velankar S, Kryshtafovych A, Huang SY, Schneidman-Duhovny D, Sali A, Segura J, Fernandez-Fuentes N, Viswanath S, Elber R, Grudinin S, Popov P, Neveu E, Lee H, Baek M, Park S, Heo L, Rie Lee G, Seok C, Qin S, Zhou HX, Ritchie DW, Maigret B, Devignes MD, Ghoorah A, Torchala M, Chaleil RA, Bates PA, Ben-Zeev E, Eisenstein M, Negi SS, Weng Z, Vreven T, Pierce BG, Borrman TM, Yu J, Ochsenbein F, Guerois R, Vangone A, Rodrigues JP, van Zundert G, Nellen M, Xue L, Karaca E, Melquiond AS, Visscher K, Kastritis PL, Bonvin AM, Xu X, Qiu L, Yan C, Li J, Ma Z, Cheng J, Zou X, Shen Y, Peterson LX, Kim HR, Roy A, Han X, Esquivel-Rodriguez J, Kihara D, Yu X, Bruce NJ, Fuller JC, Wade RC, Anishchenko I, Kundrotas PJ, Vakser IA, Imai K, Yamada K, Oda T, Nakamura T, Tomii K, Pallara C, Romero-Durana M, Jiménez-García B, Moal IH, Férnandez-Recio J, Joung JY, Kim JY, Joo K, Lee J, Kozakov D, Vajda S, Mottarella S, Hall DR, Beglov D, Mamonov A, Xia B, Bohnuud T, Del Carpio CA, Ichiishi E, Marze N, Kuroda D, Roy Burman SS, Gray JJ, Chermak E, Cavallo L, Oliva R, Tovchigrechko A, Wodak SJ.

Proteins. 2016 Sep;84 Suppl 1:323-48. doi: 10.1002/prot.25007. Epub 2016 Jun 1.

15.

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

Abadio AK, Kioshima ES, Leroux V, Martins NF, Maigret B, Felipe MS.

PLoS One. 2015 Nov 16;10(11):e0142926. doi: 10.1371/journal.pone.0142926. eCollection 2015.

16.

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

Gerbier R, Leroux V, Couvineau P, Alvear-Perez R, Maigret B, Llorens-Cortes C, Iturrioz X.

FASEB J. 2015 Jan;29(1):314-22. doi: 10.1096/fj.14-256339. Epub 2014 Oct 30.

PMID:
25359495
17.

New binding site conformations of the dengue virus NS3 protease accessed by molecular dynamics simulation.

de Almeida H, Bastos IM, Ribeiro BM, Maigret B, Santana JM.

PLoS One. 2013 Aug 21;8(8):e72402. doi: 10.1371/journal.pone.0072402. eCollection 2013.

18.

Benchmarking of HPCC: A novel 3D molecular representation combining shape and pharmacophoric descriptors for efficient molecular similarity assessments.

Karaboga AS, Petronin F, Marchetti G, Souchet M, Maigret B.

J Mol Graph Model. 2013 Apr;41:20-30. doi: 10.1016/j.jmgm.2013.01.003. Epub 2013 Jan 26.

PMID:
23467019
19.

Recent trends and applications in 3D virtual screening.

Ghemtio L, Perez-Nueno VI, Leroux V, Asses Y, Souchet M, Mavridis L, Maigret B, Ritchie DW.

Comb Chem High Throughput Screen. 2012 Nov;15(9):749-69. Review.

PMID:
22934947
20.

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

Asses Y, Venkatraman V, Leroux V, Ritchie DW, Maigret B.

Proteins. 2012 Apr;80(4):1227-38. doi: 10.1002/prot.24021. Epub 2012 Jan 24.

PMID:
22275094
21.

Identification of new aminoacid amides containing the imidazo[2,1-b]benzothiazol-2-ylphenyl moiety as inhibitors of tumorigenesis by oncogenic Met signaling.

Furlan A, Colombo F, Kover A, Issaly N, Tintori C, Angeli L, Leroux V, Letard S, Amat M, Asses Y, Maigret B, Dubreuil P, Botta M, Dono R, Bosch J, Piccolo O, Passarella D, Maina F.

Eur J Med Chem. 2012 Jan;47(1):239-54. doi: 10.1016/j.ejmech.2011.10.051. Epub 2011 Nov 4.

PMID:
22138308
22.

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

Abadio AK, Kioshima ES, Teixeira MM, Martins NF, Maigret B, Felipe MS.

BMC Genomics. 2011 Jan 27;12:75. doi: 10.1186/1471-2164-12-75.

23.

By interacting with the C-terminal Phe of apelin, Phe255 and Trp259 in helix VI of the apelin receptor are critical for internalization.

Iturrioz X, Gerbier R, Leroux V, Alvear-Perez R, Maigret B, Llorens-Cortes C.

J Biol Chem. 2010 Oct 15;285(42):32627-37. doi: 10.1074/jbc.M110.127167. Epub 2010 Jul 30.

24.

Comparison of three preprocessing filters efficiency in virtual screening: identification of new putative LXRbeta regulators as a test case.

Ghemtio L, Devignes MD, Smaïl-Tabbone M, Souchet M, Leroux V, Maigret B.

J Chem Inf Model. 2010 May 24;50(5):701-15. doi: 10.1021/ci900356m.

PMID:
20420434
25.

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

Iturrioz X, Alvear-Perez R, De Mota N, Franchet C, Guillier F, Leroux V, Dabire H, Le Jouan M, Chabane H, Gerbier R, Bonnet D, Berdeaux A, Maigret B, Galzi JL, Hibert M, Llorens-Cortes C.

FASEB J. 2010 May;24(5):1506-17. doi: 10.1096/fj.09-140715. Epub 2009 Dec 29.

PMID:
20040517
26.

Analysis of c-Met kinase domain complexes: a new specific catalytic site receptor model for defining binding modes of ATP-competitive ligands.

Asses Y, Leroux V, Tairi-Kellou S, Dono R, Maina F, Maigret B.

Chem Biol Drug Des. 2009 Dec;74(6):560-70. doi: 10.1111/j.1747-0285.2009.00895.x.

PMID:
19909299
27.

Identification of threonine 348 as a residue involved in aminopeptidase A substrate specificity.

Claperon C, Banegas-Font I, Iturrioz X, Rozenfeld R, Maigret B, Llorens-Cortes C.

J Biol Chem. 2009 Apr 17;284(16):10618-26. doi: 10.1074/jbc.M806783200. Epub 2009 Feb 19.

28.

Biochemical studies and molecular dynamics simulations of Smad3-Erbin interaction identify a non-classical Erbin PDZ binding.

Déliot N, Chavent M, Nourry C, Lécine P, Arnaud C, Hermant A, Maigret B, Borg JP.

Biochem Biophys Res Commun. 2009 Jan 16;378(3):360-5. doi: 10.1016/j.bbrc.2008.10.175. Epub 2008 Nov 14.

PMID:
19013433
29.

Collective motions in glucosamine-6-phosphate synthase: influence of ligand binding and role in ammonia channelling and opening of the fructose-6-phosphate binding site.

Floquet N, Durand P, Maigret B, Badet B, Badet-Denisot MA, Perahia D.

J Mol Biol. 2009 Jan 16;385(2):653-64. doi: 10.1016/j.jmb.2008.10.032. Epub 2008 Oct 19.

PMID:
18976669
30.

A new Met inhibitory-scaffold identified by a focused forward chemical biological screen.

Patané S, Pietrancosta N, Hassani H, Leroux V, Maigret B, Kraus JL, Dono R, Maina F.

Biochem Biophys Res Commun. 2008 Oct 17;375(2):184-9. doi: 10.1016/j.bbrc.2008.07.159. Epub 2008 Aug 12.

PMID:
18703015
31.

Asp218 participates with Asp213 to bind a Ca2+ atom into the S1 subsite of aminopeptidase A: a key element for substrate specificity.

Claperon C, Rozenfeld R, Iturrioz X, Inguimbert N, Okada M, Roques B, Maigret B, Llorens-Cortes C.

Biochem J. 2008 Nov 15;416(1):37-46. doi: 10.1042/BJ20080471.

PMID:
18598240
32.

MetaMol: high-quality visualization of molecular skin surface.

Chavent M, Levy B, Maigret B.

J Mol Graph Model. 2008 Sep;27(2):209-16. doi: 10.1016/j.jmgm.2008.04.007. Epub 2008 Apr 29.

PMID:
18571960
33.

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

Cai W, Xu J, Shao X, Leroux V, Beautrait A, Maigret B.

J Mol Model. 2008 May;14(5):393-401. doi: 10.1007/s00894-008-0286-z. Epub 2008 Mar 11.

PMID:
18330602
34.

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

Toumi-Maouche A, Maouche B, Taïri-Kellou S, El-Aoufi S, Martín-Martínez M, González-Muñiz R, Fourmy D, Maigret B.

J Mol Model. 2008 Apr;14(4):303-14. doi: 10.1007/s00894-008-0271-6. Epub 2008 Feb 20.

PMID:
18286312
35.

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

Beautrait A, Karaboga AS, Souchet M, Maigret B.

Proteins. 2008 Aug 15;72(3):873-82. doi: 10.1002/prot.21977.

PMID:
18275080
36.

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

Beautrait A, Leroux V, Chavent M, Ghemtio L, Devignes MD, Smaïl-Tabbone M, Cai W, Shao X, Moreau G, Bladon P, Yao J, Maigret B.

J Mol Model. 2008 Feb;14(2):135-48. doi: 10.1007/s00894-007-0257-9. Epub 2008 Jan 3.

PMID:
18172702
37.

Insights into the binding and activation sites of the receptors for cholecystokinin and gastrin.

Foucaud M, Archer-Lahlou E, Marco E, Tikhonova IG, Maigret B, Escrieut C, Langer I, Fourmy D.

Regul Pept. 2008 Jan 10;145(1-3):17-23. Epub 2007 Sep 25. Review.

PMID:
17961734
38.

[Functional dissociation between apelin receptor signaling and endocytosis: implications for the effects of apelin on arterial blood pressure].

Iturrioz X, El Messari S, De Mota N, Fassot C, Alvear-Perez R, Maigret B, Llorens-Cortes C.

Arch Mal Coeur Vaiss. 2007 Aug;100(8):704-8. French.

PMID:
17928781
39.

Validated ligand binding sites in CCK receptors. next step: computer-aided design of novel CCK ligands.

Tikhonova IG, Marco E, Lahlou-Archer E, Langer I, Foucaud M, Maigret B, Fourmy D.

Curr Top Med Chem. 2007;7(12):1243-7.

PMID:
17584146
40.

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

Floquet N, Mouilleron S, Daher R, Maigret B, Badet B, Badet-Denisot MA.

FEBS Lett. 2007 Jun 26;581(16):2981-7. Epub 2007 Jun 4.

41.

Discovering new inhibitors of bacterial glucosamine-6P synthase (GlmS) by docking simulations.

Floquet N, Richez C, Durand P, Maigret B, Badet B, Badet-Denisot MA.

Bioorg Med Chem Lett. 2007 Apr 1;17(7):1966-70. Epub 2007 Jan 25.

PMID:
17291748
42.

PGY repeats and N-glycans govern the trafficking of paranodin and its selective association with contactin and neurofascin-155.

Bonnon C, Bel C, Goutebroze L, Maigret B, Girault JA, Faivre-Sarrailh C.

Mol Biol Cell. 2007 Jan;18(1):229-41. Epub 2006 Nov 8.

43.

Naphthyl and coumarinyl biarylpiperazine derivatives as highly potent human beta-secretase inhibitors. Design, synthesis, and enzymatic BACE-1 and cell assays.

Garino C, Tomita T, Pietrancosta N, Laras Y, Rosas R, Herbette G, Maigret B, Quéléver G, Iwatsubo T, Kraus JL.

J Med Chem. 2006 Jul 13;49(14):4275-85.

PMID:
16821787
44.

Molecular dynamics and circular dichroism studies of human and rat C-peptides.

Mares-Guia TR, Maigret B, Martins NF, Maia AL, Vilela L, Ramos CH, Neto LJ, Juliano MA, dos Mares-Guia ML, Santoro MM.

J Mol Graph Model. 2006 Dec;25(4):532-42. Epub 2006 Jun 5.

PMID:
16750642
45.

A fast surface-matching procedure for protein-ligand docking.

Yamagishi ME, Martins NF, Neshich G, Cai W, Shao X, Beautrait A, Maigret B.

J Mol Model. 2006 Sep;12(6):965-72. Epub 2006 May 4.

PMID:
16673083
46.

Homology modeling and site-directed mutagenesis of pyroglutamyl peptidase II. Insights into omega-versus aminopeptidase specificity in the M1 family.

Chávez-Gutiérrez L, Matta-Camacho E, Osuna J, Horjales E, Joseph-Bravo P, Maigret B, Charli JL.

J Biol Chem. 2006 Jul 7;281(27):18581-90. Epub 2006 Apr 12.

47.

Probing a model of a GPCR/ligand complex in an explicit membrane environment: the human cholecystokinin-1 receptor.

Hénin J, Maigret B, Tarek M, Escrieut C, Fourmy D, Chipot C.

Biophys J. 2006 Feb 15;90(4):1232-40. Epub 2005 Dec 2.

48.

Partial agonism, neutral antagonism, and inverse agonism at the human wild-type and constitutively active cholecystokinin-2 receptors.

Foucaud M, Tikhonova IG, Langer I, Escrieut C, Dufresne M, Seva C, Maigret B, Fourmy D.

Mol Pharmacol. 2006 Mar;69(3):680-90. Epub 2005 Nov 17.

PMID:
16293711
49.

Design and synthesis of specific probes for human 5-HT4 receptor dimerization studies.

Soulier JL, Russo O, Giner M, Rivail L, Berthouze M, Ongeri S, Maigret B, Fischmeister R, Lezoualc'h F, Sicsic S, Berque-Bestel I.

J Med Chem. 2005 Oct 6;48(20):6220-8.

PMID:
16190749
50.

Combination of molecular modeling, site-directed mutagenesis, and SAR studies to delineate the binding site of pyridopyrimidine antagonists on the human CCK1 receptor.

Martín-Martínez M, Marty A, Jourdan M, Escrieut C, Archer E, González-Muñiz R, García-López MT, Maigret B, Herranz R, Fourmy D.

J Med Chem. 2005 Jul 28;48(15):4842-50.

PMID:
16033264

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