Salinas M, Kessler P, Douguet D, Sarraf D, Tonali N, Thai R, Servent D, Lingueglia E., Mambalgin-1 pain-relieving peptide locks the hinge between α4 and α5 helices to inhibit rat Acid-Sensing Ion Channel 1a., Neuropharmacology, 2021, Jan 12:108453.

doi: 10.1016/j.neuropharm.2021.108453




Douguet D. and Payan F, SENSAAS: Shape‐based Alignment by Registration of Colored Point‐based Surfaces, Molecular Informatics, 2020, 8, 2000081.

doi: 10.1002/minf.202000081


Signetti, L.; Elizarov, N.; Simsir, M.; Paquet, A.; Douguet, D.; Labbal, F.; Debayle, D.; Di Giorgio, A.; Biou, V.; Girard, C.; Duca, M.; Bretillon, L.; Bertolotto, C.; Verrier, B.; Azoulay, S.; Mus-Veteau, I. Inhibition of Patched Drug Efflux Increases Vemurafenib Effectiveness against Resistant BrafV600E Melanoma. Cancers, 2020, 12, 1500.

doi: 10.3390/cancers12061500





Douguet D., Patel A., Xu A., Vanhoutte P.M. and Honoré E., Force-gated Piezo ion channels in cardiovascular mechanobiology, TIPS, 2019, 40(12); 956-970.

doi: 10.1016/j.tips.2019.10.002



Douguet D.,  Honoré E., Mammalian Mechanoelectrical Transduction: Structure and Function of Force-Gated Ion Channels, Cell, 2019, 179(3); 340-354.

doi: 10.1016/j.cell.2019.08.049



Douguet D., Patel A., Honoré E., Structure and function of polycystins: insights into polycystic kidney disease, Nat Rev Nephrol., 2019, 15(7); 412-422.

doi: 10.1038/s41581-019-0143-6

hal-02107452, v1



Douguet D., Data sets representative of the Structures and Experimental Properties of FDA-approved Drugs, ACS Med Chem Lett., 2018, 9(3):204-209.

doi: 10.1021/acsmedchemlett.7b00462





Lagorce D., Douguet D., Miteva M., Villoutreix B., Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors, Sci Rep. 2017, 7:46277.

doi: 10.1038/srep46277





Ahmed-Belkacem A., Colliandre L., Ahnou N., Nevers Q., Gelin M., Bessin Y., Brillet R., Cala O., Douguet D., Bourguet W., Krimm I., Pawlotsky J.M., Guichou J.F., Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities, Nat Commun. 2016, 7:12777.

doi: 10.1038/ncomms12777



Foti R.S., Diaz P. and Douguet D., Comparison of the Ligand Binding Site of CYP2C8 with CYP26A1 and CYP26B1: A Structural Basis for the Identification of New Inhibitors of the Retinoic Acid Hydroxylases, J. Enzyme Inhib. Med. Chem., 2016, 31(sup2):148-161.

doi: 10.1080/14756366.2016.1193734



Foti R.S., Isoherranen N., Zelter A., Dickmann L.J., Buttrick B.R., Diaz P. and Douguet D., Identification of Tazarotenic Acid as the First Xenobiotic Substrate of Human Retinoic Acid Hydroxylase CYP26A1 and CYP26B1, J Pharmacol Exp Ther., 2016, 357(2):281-92.

doi: 10.1124/jpet.116.232637



Delgadillo R.F., Parker M.L., Lebrun M., Boulanger M.J. and Douguet D., Stability of the Plasmodium falciparum AMA1-RON2 complex is governed by the Domain II (DII) loop, PLoS One, 2016, 11(1).

doi: 10.1371/journal.pone.0144764



Mourier G., Salinas M., Kessler P., Stura E.A., Leblanc M., Tepshi L., Besson T., Diochot S., Baron A., Douguet D., Lingueglia E., Servent D., Mambalgin-1 pain-relieving peptide: stepwise solid-phase synthesis, crystal structure and functional domain for acid-sensing ion channel 1a inhibition, J. Biol. Chem., 2016, 291(6):2616-29.

doi: 10.1074/jbc.M115.702373





Pihan E., Delgadillo R.F., Tonkin M.L., Pugnière M., Lebrun M., Boulanger M.J. and Douguet D., Computational and Biophysical Approaches to Protein-Protein Interaction Inhibition of Plasmodium falciparum AMA1/RON2 complex, J Comput Aided Mol Des, 2015, 29(6), 525-39.

doi: 10.1007/s10822-015-9842-7



Contet A., Pihan E., Lavigne M., Wengelnik K., Maheshwari S., Vial H. Douguet D.* and Cerdan R.*, Plasmodium falciparum CTP:phosphocholine cytidylyltransferase possesses two functional catalytic domains and is inhibited by a CDP-choline analog selected from a virtual screening, FEBS Lett., 2015, 589(9), 992-1000.

doi: 10.1016/j.febslet.2015.03.003


* equivalent last authors




Salinas M., Besson T., Delettre Q., Diochot S., Boulakirba S., Douguet D.*, Lingueglia E.*, Binding Site and Inhibitory Mechanism of the Mambalgin-2 Pain-Relieving Peptide on Acid-Sensing Ion Channel 1a, J. Biol. Chem., 2014, 289(19), 13363-73.

doi: 10.1074/jbc.M114.561076


* equivalent last authors




Chatelain F.C., Bichet D;, Feliciangeli S., Larroque M.M., Braud V.M ., Douguet D., Lesage F., THIK2 potassium channel silencing relies on combined intracellular retention and low intrinsic activity at the plasma membrane, J Biol Chem., 2013, 288(49), 35081-35092.




Maheshwari S., Lavigne M., Contet A., Alberge B., Pihan E., Kocken C., Wengelnik K., Douguet D., Vial H. and Cerdan R., Biochemical characterization of Plasmodium falciparum CTP:phosphoethanolamine cytidylyltransferase shows that only one of the two cytidylyltransferase domains is active, Biochem J., 2013, 450(1), 159-167.

doi: 10.1042/BJ20121480





Diochot S., Baron A., Salinas M., Douguet D., Scarzello S., Dabert-Gay A.-S., Debayle D., Friend V., Alloui A., Lazdunski M. and Lingueglia E., Black mamba venom peptides target acid-sensing ion channels to abolish pain, Nature, 2012, 490(7421), 552-555.

doi: 10.1038/nature11494


Comments in: Analgesics: Deadly snake venom for pain relief? Flemming A. Nat Rev Drug Discov. 2012 Dec; 11(12):906-7.


Pihan E., Colliandre L., Guichou J.-F. and Douguet D., e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design, Bioinformatics, 2012, 28(11), 1540-1541.

doi: 10.1093/bioinformatics/bts186



Chatelain F.C., Bichet D., Douguet D., Feliciangeli S., Bendahhou S., Reichold M., Warth R., Barhanin J. and Lesage F., TWIK1, a unique background channel with variable ion selectivity, Proc Natl Acad Sci U S A., 2012, 109(14), 5499-504.

doi: 10.1073/pnas.1201132109





Tonkin M.L., Roques M., Lamarque M.H., Pugnière M., Douguet D., Crawford J., Lebrun M., and Boulanger M.J., Host cell invasion by Apicomplexan parasites: Insights from the structure of AMA1 in complex with a RON2 peptide, Science, 2011, 333(6041), 463-467.

doi: 10.1126/science.1204988

hal-02115756, v1

Editor’s choice of Science Signaling: V. Vinson, Built to Invade. Sci. Signal. 4, ec209 (2011).


Jemel I., Ii H., Oslund R. C., Payré C., Dabert-Gay A.-S., Douguet D., Chargui R., Scarzello S., Gelb M. H., and Lambeau G., Group X Secreted Phospholipase A2 Proenzyme Is Matured By a Furin-Like Proprotein Convertase and Releases Arachidonic Acid Inside of Human HEK293 Cells, J.Biol.Chem., 2011, 286(42), 36509-36521.

doi: 10.1074/jbc.M111.268540



Melko M., Douguet D., Bensaid M., Zongaro S., Verheggen S., Gecz J. and Bardoni B., Functional characterization of the AFF (AF4/FMR2) family of RNA binding proteins: insights into the molecular pathology of FRAXE intellectual disability, Human Molecular Genetics, 2011, 20(10), 1873-1885.

doi: 10.1093/hmg/ddr069



de Saint-Jean M., Delfosse V., Douguet D., Chicanne G., Payrastre B., Bourguet W., Antonny B., Drin G., Osh4p exchanges sterols for phosphatidylinositol 4-phosphate between lipid bilayers, J Cell Biol., 2011,  195(6), 965-978.

doi: 10.1083/jcb.201104062





Douguet D., e-LEA3D: a computational-aided drug design web server, Nucleic Acids Res., 2010, 38, Suppl:W615-21.






Sandoz G, Douguet D, Chatelain F, Lazdunski M and Lesage F., Extracellular acidification exerts opposite actions on TREK1 and TREK2 potassium channels via a single conserved histidine residue, Proc Natl Acad Sci U S A., 2009, 106(34), 14628-14633.

Editor’s choice of Science Signaling: E. M. Adler, Twins Don’t Always Act Alike. Sci. Signal. 2, ec292 (2009).

doi: 10.1073/pnas.0906267106



Doghman M., Cazareth J., Douguet D., Madoux F. Hodder P. and Lalli E., Inhibition of human adrenocortical carcinoma cells proliferation by SF-1 inverse agonists, Journal of Clinical Endocrinology & Metabolism, 2009, 94(6), 2178-2183.

doi: 10.1210/jc.2008-2163






Douguet D., Ligand-based approaches in virtual screening, Current Computer-Aided Drug Design, 2008, 4, 180-190.

doi: 10.2174/157340908785747456



Zhu Z., Tovchigrechko A., Baronova T., Gao Y., Douguet D., Otoole N. and Vakser  I.A., Large-scale structural modelling of protein complexes at low resolution, Journal of Bioinformatics and Computational Biology, 2008, 6(4), 789-810.

doi: 10.1142/s0219720008003679


Gautier R., Douguet D., Antonny B. and Drin G., HELIQUEST: a web server to screen sequences with specific a-helical properties, Bioinformatics, 2008, 24(18), 2101-2102.

doi: 10.1093/bioinformatics/btn392



Gasse C., Douguet D., Huteau V., Marchal G., Munier-Lehmann H. and Pochet S, Substituted benzyl-pyrimidines targeting thymidine monophosphate kinase of Mycobacterium Tuberculosis: Synthesis and in vitro anti-mycrobial activity, Bioorg. Med. Chem., 2008, 16(11), 6075-6085.

doi: 10.1016/j.bmc.2008.04.045

HAL: pasteur-00307723v1


Familiar O., Munier-Lehmann H., Negri A., Gago F., Douguet D., Rigouts L., Hernandez A.- I., Camarasa M.-J. and Perez-Perez M.-J., Exploring Acyclic Nucleoside Analogues as Inhibitors of Mycobacterium tuberculosis Thymidylate Kinase, ChemMedChem., 2008, 3(7), 1083-1093.

doi: 10.1002/cmdc.200800060

HAL: pasteur-00316018v1





Gao Y. Douguet D., Tovchigrechko A. and Vakser I.A., DOCKGROUND system of databases for protein recognition studies: Unbound structures for docking, Proteins Structure Function and Bioinformatics, 2007, Special Issue on the Critical Assessment of PRedicted Interactions 2006, 69(4), 845-851.

doi: 10.1002/prot.21714




Gasse C., Huteau V., Douguet D., Munier-Lehmann H. and Pochet S., A New Family of Inhibitors of Mycobacterium Tuberculosis Thymidine Monophosphate Kinase, Nucleosides, Nucleotides & Nucleic Acids, 2007, 26 (8-9), 1057-1061.

doi: 10.1080/15257770701513349

HAL: pasteur-00202300v1




Douguet D., Chen H.C., Tovchigrechko A. and Vakser I.A., DOCKGROUND resource for studying protein-protein interfaces, Bioinformatics, 2006, 22(21), 2612-2618.

doi: 10.1093/bioinformatics/btl447



Drin G., Douguet D. and Scarlata S., The Pleckstrin Homology Domain of Phospholipase Cb Transmits Enzymatic Activation through Modulation of the Membrane-Domain Orientation, Biochemistry, 2006, 45(18), 5712-5724.

doi: 10.1021/bi052317n




            Douguet D., Munier-Lehmann H., Labesse G. and Pochet S., LEA3D: A Computer-Aided Ligand Design for Structure-Based Drug Design, J. Med. Chem., 2005, 48, 2457-2468.

            doi: 10.1021/jm0492296

HAL: pasteur-00166207v1




Book chapter:

Cohen-Gonsaud M., Catherinot V., Labesse G., Douguet D., From molecular modeling to drug design, Practical Bioinformatics, Bujnicki, Janusz M (ed), Springer-Verlag, New York, 2004; pp 35-72.

doi: 10.1007/978-3-540-74268-5_3





Munier-Lehmann H., Pochet S., Dugue L., Dutruel O., Labesse G., Douget D., Design of Mycobacterium tuberculosis thymidine monophosphate kinase inhibitors. Nucleosides Nucleotides & Nucleic Acids, 2003, 22 (5-8), 801-804.

doi: 10.1002/chin.200404195





Labesse G., Bucurenci N., Douguet D., Sakamoto H., Landais S., Gagyi C., Gilles A.M. and Bârzu O., Comparative modelling and immunochemical reactivity of Escherichia coli UMP kinase, Biochem. Biophys. Res. Commun. , 2002, 294 (1), 173-179.

doi: 10.1016/S0006-291X(02)00450-3



Labesse G., Douguet D., Assairi L. and Gilles A.M., Diacylglyceride kinases, sphingosine kinases and NAD kinases are distantly related to 6-phosphofructokinases, TIBS, 2002, 27 (6), 273-275.

doi: 10.1016/S0968-0004(02)02093-5




Douguet D., Bolla J.-M., Munier-Lehmann H. and Labesse G., From sequence to structure to function: a case study, Enzyme and Microbial Technology, 2002, 30 (3), 289-294.

doi: 10.1016/S0141-0229(01)00501-4

HAL: pasteur-00167045v1


Pochet S., Dugue L., Douguet D., Labesse G. and Munier-Lehmann H., Nucleoside Analogs as Inhibitors of Thymidylate Kinases: Possible Therapeutical Applications, ChemBioChem, 2002, 1, 108-110.

doi: 10.1002/1439-7633(20020104)3:1

HAL: pasteur-00166196v1




Douguet D. and Labesse G., Easier threading through web-based comparisons and cross validations, Bioinformatics, 2001, 17, 752-753.

doi: 10.1093/bioinformatics/17.8.752





Douguet D., Thoreau E. and Grassy G., LEA (Ligand by Evolutionary Algorithm): A Genetic Algorithm for the Automated Generation of Small Organic Molecules, J. Comput.-Aided  Mol. Design, 2000, 14, 449-466.

doi: 10.1023/A:1008108423895





Douguet D., Thoreau E. and Grassy G., A Quantitative Structure-Activity Relationships  Studies of RAR a, b, g Retinoid Agonists, Quant. Struct.-Act. Relat., 1999, 18, 107-123.

doi: 10.1002/(SICI)1521-3838(199906)18:2<107::AID-QSAR107>3.0.CO;2-3





Douguet D., Pellenq R., Boutin A., Fuchs A. And Nicholson D., The Adsorption of Argon and Nitrogen in Silicalite-1 Zeolite : A Grand Canonical Monte-Carlo Study, Molecular Simulation, 1996, 17, 255-288.

doi: 10.1080/08927029608024112