Scientific Output

2023 (coming soon)
2022 (24 publications)

A New in Silico antibody similarity measure both identifies large sets of epitope binders with distinct CDRs and accurately predicts off-target reactivity
Astrid Musnier, Thomas Bourquard, Amandine Vallet, Laetitia Mathias, Gilles Bruneau, Mohammed Akli Ayoub, Ophélie Travert, Yannick Corde, Nathalie Gallay, Thomas Boulo, Sandra Cortes, Hervé Watier, Pascale Crépieux, Eric Reiter, Anne Poupon (2022) International Journal of Molecular Sciences23(17), p.9765. DOI: 10.3390/ijms23179765

Allosteric modulation of GPCRs: From structural insights to in silico drug discovery
Margherita Persechino, Janik Björn Hedderich, Peter Kolb, Daniel Hilger (2022) Pharmacology & Therapeutics, p.108242. DOI: 10.1016/j.pharmthera.2022.108242

An overview of deep learning applications in precocious puberty and thyroid dysfunction
Misbah Razzaq, Frédérique Clément, Romain Yvinec (2022) Frontiers in Endocrinology13. DOI: hal-03824764

ArtSeg—Artifact segmentation and removal in brightfield cell microscopy images without manual pixel-level annotations
Mohammed A. S. Ali, Kaspar Hollo, Tõnis Laasfeld, Jane Torp, Maris-Johanna Tahk, Ago Rinken, Kaupo Palo, Leopold Parts & Dmytro Fishman (2022) Scientific Reports12(1), pp.1-13. DOI: 10.1038/s41598-022-14703-y

Averaging of a stochastic slow-fast model for population dynamics: application to the development of ovarian follicles
Guillaume Ballif, Frédérique Clément, and Romain Yvinec (2022) SIAM Journal on Applied Mathematics82(1), pp.359-380. DOI: 10.1137/21M1409615

Biased GPCR signaling by the native parathyroid hormone–related protein 1 to 141 relative to its N-terminal fragment 1 to 36
Karina A.Peña, Alex D.White, Sofya Savransky, Ignacio Portales, Castillo Frédéric G.Jean-Alphonse, Thomas J.Gardella, Ieva Sutkeviciute, Jean-Pierre Vilardaga (2022) Journal of Biological Chemistry298(9). DOI: 10.1016/j.jbc.2022.102332

Biochemical Characterization of Cell-free Synthesized Human β1 Adrenergic Receptor Cotranslationally Inserted into Nanodiscs
Zoe Köck, Utz Ermel, Janosch Martin, Nina Morgner, Achilleas S Frangakis, Volker Dötsch, Daniel Hilger, Frank Bernhard (2022) Journal of Molecular Biology434(16), p.167687. DOI: 10.1016/j.jmb.2022.167687

BitterMatch: recommendation systems for matching molecules with bitter taste receptors
Eitan Margulis, Yuli Slavutsky, Tatjana Lang, Maik Behrens, Yuval Benjamini & Masha Y. Niv (2022) bioRxiv. 10.1186/s13321-022-00612-9

Crystal structure of the α1B-adrenergic receptor reveals molecular determinants of selective ligand recognition
Mattia Deluigi, Lena Morstein, Matthias Schuster, Christoph Klenk, Lisa Merklinger, Riley R. Cridge, Lazarus A. de Zhang, Alexander Klipp, Santiago Vacca, Tasneem M. Vaid, Peer R. E. Mittl, Pascal Egloff, Stefanie A. Eberle, Oliver Zerbe, David K. Chalmers, Daniel J. Scott & Andreas Plückthun (2022) Nature communications13(1), pp.1-13. DOI: 10.1038/s41467-021-27911-3

Discovery of a High Affinity Adenosine A1/A3 Receptor Antagonist with a Novel 7-Amino-pyrazolo[3,4-d]pyridazine Scaffold
Anna Suchankova, Margarita Stampelou, Klontiana Koutsouki, Athanasios Pousias, Lakshiv Dhingra, Kerry Barkan, Nicole Pouli, Panagiotis Marakos, Roxane Tenta, Antonios Kolocouris, Nikolaos Lougiakis, and Graham Ladds (2022) ACS Medicinal Chemistry Letters. DOI: 10.1021/acsmedchemlett.2c00052

Discovery of new chemotypes of dual 5-HT2A/D2 receptor antagonists with a strategy of drug design methodologies
M. Radan, T. Djikic, K. Nikolic (2022) Future Medicinal Chemistry, (0). DOI: 10.4155/fmc-2021-0340

Dual A1/A3 Adenosine Receptor Antagonists: Binding Kinetics and Structure−Activity Relationship Studies Using Mutagenesis and Alchemical Binding Free Energy Calculations
Margarita Stampelou, Anna Suchankova, Efpraxia Tzortzini, Lakshiv Dhingra, Kerry Barkan, Nikolaos Lougiakis, Panagiotis Marakos, Nicole Pouli, Graham Ladds, and Antonios Kolocouris (2022) Journal of Medicinal Chemistry65(19), pp.13305-13327. DOI: 10.1021/acs.jmedchem.2c01123

Functional modulation of PTH1R activation and signaling by RAMP2
Katarina Nemec, Hannes Schihada, Gunnar Kleinau Ulrike Zabel, Eugene O. Grushevskyi, Patrick Scheerer, Martin J. Lohse and Isabella Maiellaro (2022) Proceedings of the National Academy of Sciences119(32), p.e2122037119. 10.1073/pnas.2122037119

In Vitro, In Vivo and In Silico Characterization of a Novel Kappa-Opioid Receptor Antagonist
Kristina Puls, Aina-Leonor Olivé-Marti, Szymon Pach, Birgit Pinter, Filippo Erli, Gerhard Wolber, and Mariana Spetea (2022) Pharmaceuticals15(6), p.680. DOI: 10.3390/ph15060680

Live-cell microscopy or fluorescence anisotropy with budded baculoviruses—which way to go with measuring ligand binding to M4 muscarinic receptors?
Maris-Johanna Tahk, Jane Torp, Mohammed A. S. Ali, Dmytro Fishman, Leopold Parts, Lukas Grätz, Christoph Müller, Max Keller, Santa Veiksina, Tõnis Laasfeld and Ago Rinken (2022) Open Biology12(6), p.220019. DOI: 10.1098/rsob.220019

Mechanistic Characterization of the Pharmacological Profile ofHS-731, a Peripherally Acting Opioid Analgesic, at theμ-,δ-,κ-Opioid and Nociceptin Receptors
Kristina Puls, Helmut Schmidhammer, Gerhard Wolber, and Mariana Spetea (2022) Molecules27(3), p.919. DOI: 10.3390/molecules27030919

Membrane hormone receptors and their signaling pathways as targets for endocrine disruptors
Yves Combarnous,Thi Mong Diep Nguyen (2022) Journal of Xenobiotics12(2), pp.64-73. DOI: 10.3390/jox12020007

Mind the Gap—Deciphering GPCR Pharmacology Using 3D Pharmacophores and Artificial Intelligence
Theresa Noonan, Katrin Denzinger, Valerij Talagayev, Yu Chen, Kristina Puls, Clemens Alexander Wolf, Sijie Liu, Trung Ngoc Nguyen and Gerhard Wolber (2022) Pharmaceuticals15(11), p.1304. DOI: 10.3390/ph15111304

Optical sensors of heterotrimeric G protein signaling
Alexey Bondar, Josef Lazar (2022) The FEBS Journal. DOI: 10.1111/febs.15655

Serodolin, a β-arrestin–biased ligand of 5-HT 7 receptor, attenuates pain-related behaviors
Chayma El Khamlichi, Flora Reverchon, Nadège Hervouet-Coste, Elodie Robin, Nicolas Chopin, Emmanuel Deau, Fahima Madouri, Cyril Guimpied, Cyril Colas, Arnaud Menuet, Asuka Inoue, Andrzej J. Bojarski, Gérald Guillaumet, Franck Suzenet, Eric Reiter, and Séverine Morisset-Lopez (2022) Proceedings of the National Academy of Sciences119(21), p.e2118847119. DOI: 10.1073/pnas.2118847119

Structure-Based Design of High-Affinity Fluorescent Probes for the Neuropeptide Y Y1 Receptor
Christoph Müller, Jakob Gleixner, Maris-Johanna Tahk, Sergei Kopanchuk, Tõnis Laasfeld, Michael Weinhart, Dieter Schollmeyer, Martin U. Betschart, Steffen Lüdeke, Pierre Koch, Ago Rinken, Max Keller (2022) Journal of Medicinal Chemistry65(6), pp.4832-4853. DOI: 10.1021/acs.jmedchem.1c02033

Taste and chirality: l-glucose sweetness is mediated by TAS1R2/TAS2R3 receptor
Nitzan Dubovski, Yaron Ben Shoshan-Galeczki, Einav Malach, Masha Y.Niv (2022) Food Chemistry373, p.131393. DOI: 10.1016/j.foodchem.2021.131393

Taste GPCRs and their ligands
Nitzan Dubovski, Fabrizio Fierro, Eitan Margulis, Yaron Ben Shoshan-Galeczki, Lior Peri , Masha Y Niv (2022) Progress in Molecular Biology and Translational Science193(1), pp.177-193. DOI: 10.1016/bs.pmbts.2022.06.008

Transducer Cascades for Biological Literature-Based Discovery
Denis Maurel, Sandy Chéry, Nicole Bidoit, Philippe Chatalic, Aziza Filali, Christine Froidevaux, Anne Poupon (2022) Information13(5), p.262. DOI: 10.3390/info13050262

2021 (34 publications)

α2A- and α2C-adrenoceptor expression and functionality in postmortem prefrontal cortex of schizophrenia subjects
Brocos-Mosquera, I., Gabilondo, A.M., Diez-Alarcia, R., Muguruza, C., Erdozain, A.M., Meana, J.J. and Callado, L.F., (2021) European Neuropsychopharmacology52, pp.3-11. DOI: 10.1016/j.euroneuro.2021.05.012

A general method for quantifying ligand binding to unmodified receptors using Gaussia luciferase
Tóth, A.D., Garger, D., Prokop, S., Soltész-Katona, E., Várnai, P., Balla, A., Turu, G. and Hunyady, L., (2021) Journal of Biological Chemistry296. DOI: 10.1016/j.jbc.2021.100366

A novel mutation in the FSH receptor (I423T) affecting receptor activation and leading to primary ovarian failure
Teresa Zariñán, Julio Mayorga, Eduardo Jardón-Valadez, Rubén Gutiérrez-Sagal, José Luis Maravillas-Montero, Nancy R Mejía-Domínguez, Iván Martínez-Luis, Omar G Yacini-Torres, Ma-del-Carmen Cravioto, Eric Reiter, Alfredo Ulloa-Aguirre (2021) The Journal of Clinical Endocrinology & Metabolism106(2), pp.e534-e550. DOI: 10.1210/clinem/dgaa782

Adrenergic Modulation with Photochromic Ligands
Davia Prischich, Alexandre M. J. Gomila, Santiago Milla-Navarro, Gemma Sangüesa, Rebeca Diez-Alarcia, Beatrice Preda, Carlo Matera, Montserrat Batlle, Laura Ramírez, Ernest Giralt, Jordi Hernando, Eduard Guasch, J. Javier Meana, Pedro de la Villa, Pau Gorostiza (2021) Angewandte Chemie International Edition60(7), pp.3625-3631. DOI: 10.1002/anie.202010553

Agonist anti-ChemR23 mAb reduces tissue neutrophil accumulation and triggers chronic inflammation resolution
Trilleaud, C., Gauttier, V., Biteau, K., Girault, I., Belarif, L., Mary, C., Pengam, S., Teppaz, G., Thepenier, V., Danger, R. and Robert-Siegwald, G., (2021) Science Advances7(14), p.eabd1453. DOI: 10.1126/sciadv.abd1453

Application of in vitro PAMPA technique and in silico computational methods for blood-brain barrier permeability prediction of novel CNS drug candidates
Radan M, Djikic T, Obradović D, Nikolic K (2021) European Journal of Pharmaceutical Sciences168, p.106056. DOI: 10.1016/j.ejps.2021.106056

Are insect GPCRs ideal next‐generation pesticides: opportunities and challenges
Necla Birgül Iyison, Aida Shahraki, Kübra Kahveci, Mustafa Barbaros Düzgün, Gökhan Gün
FEBS J. (2021) Jan; DOI: 10.1111/febs.15708

Benzofuranyl-2-imidazoles as imidazoline I2 receptor ligands for Alzheimer’s disease
S. Rodriguez-Arévalo, A. Bagán, Christian G. Ferré, F. Vasilopoulou, M. Pallàs, I. Brocos-Mosquera, L.F. Callado, M. Isabel Loza, A.L. Martínez, J. Brea, B. Pérez, E. Molins, S. De Jonghe, D. Daelemans, M. Radan, T. Djikic, K. Nikolic, E.H. Hernández, M.J. García-Fuster, J.A. García-Sevilla, C. Escolano (2021) European journal of medicinal chemistry222, p.113540. DOI: 10.1016/j.ejmech.2021.113540

Bicyclic α‑Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer’s Disease
S. Abás, S. Rodríguez-Arévalo, A. Bagán, C. Griñán-Ferré, F. Vasilopoulou, I. Brocos-Mosquera, C. Muguruza, B. Pérez, E. Molins, F. Javier Luque, P. Pérez-Lozano, S. de Jonghe, D. Daelemans, L. Naesens, J. Brea, M. Isabel Loza, E. Hernández-Hernández, J. A. García-Sevilla, M. Julia García-Fuster, M. Radan, T. Djikic, K. Nikolic, M. Pallàs, L. F. Callado, C. Escolano (2021) Journal of medicinal chemistry63(7), pp.3610-3633. DOI: 10.1021/acs.jmedchem.9b02080

Bioluminescence in G Protein-Coupled Receptors Drug Screening Using Nanoluciferase and Halo-Tag Technology
Hannes Schihada, Katarina Nemec, Martin J. Lohse & Isabella Maiellaro (2021) G Protein-Coupled Receptor Screening Assays (pp. 137-147). Humana, New York, NY. DOI: 10.1007/978-1-0716-1221-7_9

BRET- and fluorescence anisotropy-based assays for real-time monitoring of ligand binding to M2 muscarinic acetylcholine receptors
Lukas Grätz, Tõnis Laasfeld, Anni Allikalt, Corinna G.Gruber, Andrea Pegoli, Maris-JohannaTahk, Mari-Liis Tsernant, Max Keller, Ago Rinken
Biochim Biophys Acta Mol Cell Res. (2021) Mar;1868(3):118930; DOI: 10.1016/j.bbamcr.2020.118930

Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism
MATTIA DELUIGI, ALEXANDER KLIPP, CHRISTOPH KLENK, LISA MERKLINGER, STEFANIE A. EBERLE, LENA MORSTEIN, PHILIPP HEINE, PEER R. E. MITTL, PATRICK ERNST, THEODORE M. KAMENECKA, YUANJUN HE, SANTIAGO VACCA, PASCAL EGLOFF, ANNEMARIE HONEGGER, ANDREAS PLÜCKTHUN (2021) Science Advances7(5), p.eabe5504. DOI: doi/full/10.1126/sciadv.abe5504

Deciphering the Agonist Binding Mechanism to the Adenosine A1 Receptor
Giuseppe Deganutti, Kerry Barkan, Barbara Preti, Michele Leuenberger, Mark Wall, Bruno G. Frenguelli, Martin Lochner, Graham Ladds and Christopher A. Reynolds
ACS Pharmacol. Transl. Sci. (2021) Jan;4, 1, 314–326; DOI: 10.1021/acsptsci.0c00195
 
3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A2B Adenosine Receptor: Optimization, Structure–Activity Relationship Studies, and Enantiospecific Recognition
María Majellaro, Willem Jespers, Abel Crespo, María J. Núñez, Silvia Novio, Jhonny Azuaje, Rubén Prieto-Díaz, Claudia Gioé, Belma Alispahic, José Brea*, María I. Loza, Manuel Freire-Garabal, Carlota Garcia-Santiago, Carlos Rodríguez-García, Xerardo García-Mera, Olga Caamaño, Christian Fernandez-Masaguer, Javier F. Sardina, Angela Stefanachi, Abdelaziz El Maatougui, Ana Mallo-Abreu, Johan Åqvist, Hugo Gutiérrez-de-Terán, and Eddy Sotelo
Med. Chem. (2021), 64, 1, 458–480; DOI: 10.1021/acs.jmedchem.0c01431

Direct impact of gonadotropins on glucose uptake and storage in preovulatory granulosa cells: Implications in the pathogenesis of polycystic ovary syndrome
Nidhi Chahal, Anjali Geethadevi, Surleen Kaur, Ruchi Lakra, Anjali Nagendra, T.G.Shrivastav, Francesco De Pascali, Eric Reiter, Pascale Crépieux, M. Gouri Devi, Neena Malhotra, K.Muralidhar, Rita Singh (2021) Metabolism115, p.154458. DOI: 10.1016/j.metabol.2020.154458

Effect of soluble adenylyl cyclase (ADCY10) inhibitors on the LH-stimulated cAMP synthesis in Mltc-1 leydig cell line
Thi Mong Diep Nguyen, Laura Filliatreau, Danièle Klett, Nong Van Hai, Nguyen Thuy Duong, Yves Combarnous (2021) International Journal of Molecular Sciences22(9), p.4641. DOI: 10.3390/ijms22094641

Electron Paramagnetic Resonance Gives Evidence for the Presence of Type 1 Gonadotropin-Releasing Hormone Receptor (GnRH-R) in Subdomains of Lipid Rafts
Tilen Koklič, Alenka Hrovat, Ramon Guixà-González, Ismael Rodríguez-Espigares, Damaris Navio, Robert Frangež, Matjaž Uršič, Valentina Kubale, Ana Plemenitaš, Jana Selent, Marjeta Šentjurc, Milka Vrecl
Molecules. (2021) Feb;26(4):973; DOI: 10.3390/molecules26040973

Functional approaches to the study of G-protein-coupled receptors in postmortem brain tissue: [35S]GTPγS binding assays combined with immunoprecipitation
Diez-Alarcia, R., Odagaki, Y., Miranda-Azpiazu, P., Gabilondo, A.M., Meana, J.J. and Muneta-Arrate, I., (2021) Pharmacological Reports73(4), pp.1079-1095. DOI: 10.1007/s43440-021-00253-z

GPCRdb in 2021: integrating GPCR sequence, structure and function
Albert J Kooistra, Stefan Mordalski, Gáspár Pándy-Szekeres, Mauricio Esguerra, Alibek Mamyrbekov, Christian Munk, György M Keserű, David E Gloriam
Nucleic Acids Res. (2021) Jan 8;49(D1):D335-D343; DOI: 10.1093/nar/gkaa1080

Identification of BiP as a CB1 receptor-interacting protein that fine-tunes cannabinoid signaling in the mouse brain
Costas-Insua, C., Moreno, E., Maroto, I.B., Ruiz-Calvo, A., Bajo-Grañeras, R., Martín-Gutiérrez, D., Diez-Alarcia, R., Vilaró, M.T., Cortés, R., García-Font, N. and Martín, R., (2021) Journal of Neuroscience41(38), pp.7924-7941. DOI: 10.1523/JNEUROSCI.0821-21.2021

In silico identification of novel 5-HT2A antagonists supported with ligand- and target-based drug design methodologies
Milica Radan, Dusan Ruzic, Mirjana Antonijevic, Teodora Djikic and Katarina Nikolic
J Biomol Struct Dyn. (2021) Mar;39(5):1819-1837; DOI: 10.1080/07391102.2020.1738961

Intense bitterness of molecules: Machine learning for expediting drug discovery
Eitan Margulis, Ayana Dagan-Wiener, Robert S.Ives, Sara Jaffari, Karsten Siems, Masha Y.Niv (2021) Computational and structural biotechnology journal19, pp.568-576. DOI: 10.1016/j.csbj.2020.12.030

Knowledge-Based Design of Long-Chain Arylpiperazine Derivatives Targeting Multiple Serotonin Receptors as Potential Candidates for Treatment of Autism Spectrum Disorder*
Enza Lacivita, Mauro Niso, Margherita Mastromarino, Andrea Garcia Silva, Cibell Resch, Andre Zeug, María I. Loza, Marián Castro, Evgeni Ponimaskin, and Marcello Leopoldo
ACS Chem. Neurosci.(2021) Publication Date:April 1, 2021: DOI: 10.1021/acschemneuro.0c00647
*Open access paid by COST Action CA18133

Negative regulation of melatonin secretion by melatonin receptors in ovine pinealocytes
Julie Lépinay,Catherine Taragnat,Jean-Philippe Dubois,Didier Chesneau,Ralf Jockers,Philippe Delagrange,Véronique Bozon (2021) Plos one16(7), p.e0255249. DOI: 10.1371/journal.pone.0255249

Pharmacological characterization of low molecular weight biased agonists at the follicle stimulating hormone receptor
Francesco De Pascali,Mohammed Akli Ayoub, Riccardo Benevelli,Silvia Sposini, Jordan Lehoux, Nathalie Gallay, Pauline Raynaud, Flavie Landomiel, Frédéric Jean-Alphonse, Christophe Gauthier, Lucie P. Pellissier, Pascale Crépieux, Anne Poupon, Asuka Inoue, Nicolas Joubert, Marie-Claude Viaud-Massuard, Livio Casarini, Manuela Simoni, Aylin C. Hanyaloglu, Selva G. Nataraja, Henry N. Yu, Stephen S. Palmer, Romain Yvinec, Eric Reiter (2021) International journal of molecular sciences22(18), p.9850. DOI: 10.3390/ijms22189850

Quantitative Linear Dichroism Imaging of Molecular Processes in Living Cells Made Simple by Open Software Tools
Alexey Bondar, Olga Rybakova, Josef Melcr, Jan Dohnálek, Petro Khoroshyy, Ondřej Ticháček, Štěpán Timr, Paul Miclea, Alina Sakhi, Vendula Marková & Josef Lazar (2021) Communications biology4(1), pp.1-12. DOI: 10.1038/s42003-021-01694-1

Reduced FSH and LH action: implications for medically assisted reproduction
E Bosch, C Alviggi, M Lispi, A Conforti, A C Hanyaloglu, D Chuderland, M Simoni, N Raine-Fenning, P Crépieux, S Kol, V Rochira, T D’Hooghe, P Humaidan (2021) Human Reproduction36(6), pp.1469-1480. DOI: 10.1093/humrep/deab065

Spatial bias in cAMP generation determines biological responses to PTH type 1 receptor activation
Alex D White, Karina A Peña, Lisa J Clark, Christian Santa Maria, Shi Liu, Frédéric G Jean-Alphonse, Ji Young Lee, Saifei Lei, Zhiqiang Cheng, Chia-Ling Tu, Fei Fang, Nicholas Szeto, Thomas J Gardella, Kunhong Xiao, Samuel H Gellman, Ivet Bahar, Ieva Sutkeviciute, Wenhan Chang, Jean-Pierre Vilardaga (2021) Science signaling14(703), p.eabc5944. DOI: 10.1126/scisignal.abc5944

Structural and Functional Characterization of Allatostatin Receptor Type-C of Thaumetopoea pityocampa, a Potential Target for Next-Generation Pest Control Agents
Aida Shahraki, Ali Işbilir, Berna Dogan, Martin J. Lohse, Serdar Durdagi, and Necla Birgul-Iyison
Chem. Inf. Model. (2021) Jan;61, 2, 715–728; DOI: 10.1021/acs.jcim.0c00985

Structures of active melanocortin-4 receptor-Gs-protein complexes with NDP-α-MSH and setmelanotide
Nicolas A Heyder, Gunnar Kleinau, David Speck, Andrea Schmidt, Sarah Paisdzior, Michal Szczepek, Brian Bauer, Anja Koch, Monique Gallandi, Dennis Kwiatkowski, Jörg Bürger, Thorsten Mielke, Annette G Beck-Sickinger, Peter W Hildebrand, Christian M T Spahn, Daniel Hilger, Magdalena Schacherl, Heike Biebermann, Tarek Hilal, Peter Kühnen, Brian K Kobilka, Patrick Scheerer (2021) Cell research31(11), pp.1176-1189. DOI: 10.1038/s41422-021-00569-8

Synthesis, in silico, and in vitro studies of novel dopamine D2 and D3 receptor ligands
Milica Elek, Nemanja Djokovic, Annika Frank, Slavica Oljacic, Aleksandra Zivkovic, Katarina Nikolic, Holger Stark
Arch Pharm (Weinheim). (2021) Feb 22:e2000486; DOI: 10.1002/ardp.202000486

The initial-boundary value problem for the Lifshitz-Slyozov equation with non-smooth rates at the boundary
Juan Calvo, Erwan Hingant, Romain Yvinec (2021) Nonlinearity34(4), p.1975. DOI: 10.1088/1361-6544/abd3f3/meta

The RanBP2/RanGAP1-SUMO complex gates β-arrestin2 nuclear entry to regulate the Mdm2-p53 signaling axis
Elodie Blondel-Tepaz, Marie Leverve, Badr Sokrat, Justine S. Paradis, Milena Kosic, Kusumika Saha, Cédric Auffray, Evelyne Lima-Fernandes, Alessia Zamborlini, Anne Poupon, Louis Gaboury, Jane Findlay, George S. Baillie, Hervé Enslen, Michel Bouvier, Stéphane Angers, Stefano Marullo & Mark G. H. Scott (2021) Oncogene40(12), pp.2243-2257. DOI: 10.1038/s41388-021-01704-w

Volatile allosteric antagonists of mosquito odorant receptors inhibit human-host attraction
Georgia Kythreoti, Nadia Sdralia, Panagiota Tsitoura, Dimitrios P Papachristos, Antonios Michaelakis, Vasileios Karras, David M Ruel, Esther Yakir, Jonathan D Bohbot, Stefan Schulz, Kostas Iatrou (2021) Journal of Biological Chemistry296. DOI: 10.1074/jbc.RA120.016557

2020 (32 publications)

Advanced fluorescence microscopy reveals disruption of dynamic CXCR4 dimerization by subpocket-specific inverse agonists*
Ali Işbilir, Jan Möller, Marta Arimont, Vladimir Bobkov, Cristina Perpiñá-Viciano, Carsten Hoffmann, Asuka Inoue, Raimond Heukers, Chris de Graaf, Martine J. Smit, Paolo Annibale, and Martin J. Lohse
PNAS (2020) Nov 117 (46) 29144-29154; DOI: 10.1073/pnas.2013319117
*Open access paid by COST Action CA18133

Allosteric interactions in the parathyroid hormone GPCR–arrestin complex formation
Lisa J. Clark, James Krieger, Alex D. White, Vasyl Bondarenko, Saifei Lei, Fei Fang, Ji Young Lee, Pemra Doruker, Thore Böttke, Frederic Jean-Alphonse, Pei Tang, Thomas J. Gardella, Kunhong Xiao, Ieva Sutkeviciute, Irene Coin, Ivet Bahar & Jean-Pierre Vilardaga
(2020) Nature chemical biology16(10), pp.1096-1104. DOI: 10.1038/s41589-020-0567-0

Allosteric interactions via the orthosteric ligand binding sites in a constitutive G-protein-coupled receptor homodimer
Jyrki P Kukkonen
Pharmacol. Res. (2020), 105116; DOI: 10.1016/j.phrs.2020.105116

Biased Ligands Differentially Shape the Conformation of the Extracellular Loop Region in 5-HT2B Receptors
Katrin Denzinger, Trung Ngoc Nguyen, Theresa Noonan, Gerhard Wolber and Marcel Bermudez
Int. J. Mol. Sci. (2020), 21(24), 9728; DOI: 10.3390/ijms21249728

Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer’s Disease
Sònia Abás, Sergio Rodríguez-Arévalo, Andrea Bagán, Christian Griñán-Ferré, Foteini Vasilopoulou, Iria Brocos-Mosquera, Carolina Muguruza, Belén Pérez, Elies Molins, F. Javier Luque, Pilar Pérez-Lozano, Steven de Jonghe, Dirk Daelemans, Lieve Naesens, José Brea, M. Isabel Loza, Elena Hernández-Hernández, Jesús A. García-Sevilla, M. Julia García-Fuster, Milica Radan, Teodora Djikic, Katarina Nikolic, Mercè Pallàs, Luis F. Callado, and Carmen Escolano
J. Med. Chem. (2020), Mar;63, 7, 3610–3633; DOI: 1021/acs.jmedchem.9b02080

Budded baculoviruses as ahttps://doi.org/10.1039/D0NR06737G receptor display system to quantify ligand binding with TIRF microscopy
Tõnis Laasfeld, Robin Ehrminger, Maris-Johanna Tahk, Santa Veiksina, Karl Rene Kõlvart, Mart Min, Sergei Kopanchuk, Ago Rinken
Nanoscale (2020), 13(4), pp.2436-2447. DOI: 10.1039/D0NR06737G

Characterization of cancer-related somatic mutations in the adenosine A2B receptor
Xuesong Wang, Willem Jespers, Brandon J Bongers, Maria C C Habben Jansen, Chantal M Stangenberger, Majlen A Dilweg, Hugo Gutiérrez-de-Terán, Adriaan P IJzerman, Laura H Heitman, Gerard J P van Westen
Eur. J. Pharmacol. (2020), 880:173126; DOI: 10.1016/j.ejphar.2020.17312

Components of the Gs signaling cascade exhibit distinct changes in mobility and membrane domain localization upon β2‐adrenergic receptor activation
Alexey Bondar,Wonjo Jang,Ekaterina Sviridova,Nevin A. Lambert
Traffic (2020), 21(4), pp.324-332. DOI: 10.1111/tra.12724

Controlling receptor function from the extracellular vestibule of G-protein coupled receptors
Attila Egyed, Katalin Domány-Kovács, Bence Koványi, Ferenc Horti, Dalma Kurkó, Dóra Judit Kiss, Gáspár Pándy-Szekeres, István Greiner, György M Keserű
Chem Commun (Camb). (2020) Nov;56(91):14167-14170. DOI: 10.1039/d0cc05532h

Critical Impact of Different Conserved Endoplasmic Retention Motifs and Dopamine Receptor Interacting Proteins (DRIPs) on Intracellular Localization and Trafficking of the D2 Dopamine Receptor (D2-R) Isoforms
Kaja Blagotinšek Cokan, Maša Mavri, Catrin Sian Rutland, Sanja Glišić, Milan Senćanski, Milka Vrecl, Valentina Kubale
Biomolecules. (2020) Sep;10(10):1355. DOI: 10.3390/biom10101355

Deciphering Imidazoline Off‐targets by Fishing in the Class A of GPCR field
Teodora Djikic, Jelica Vucicevic, Jonne Laurila, Marco Radi, Nevena Veljkovic, Henri Xhaard, Katarina Nikolic
Mol Inform. (2020) Jul;39(7):e1900165; DOI: 10.1002/minf.201900165
 
The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling*
Martha E. Sommer, Jana Selent Jens Carlsson, Chris De Graaf, David E. Gloriam, Gyorgy M. Keseru, Mickey Kosloff, Stefan Mordalski, Aurelien Rizk, Mette M. Rosenkilde, Eddy Sotelo, Johanna K. S. Tiemann, Andrew Tobin, Nina Vardjan, Maria Waldhoer, Peter Kolb
ACS Pharmacol. Transl. Sci. (2020), epub ahead of print; DOI: 10.1021/acsptsci.0c00024
*Open access paid by COST Action CA18133

G q/11 -dependent regulation of endosomal cAMP generation by parathyroid hormone class B GPCR
Alex D. White, Frederic G. Jean-Alphonse, Fei Fang, Karina A. Peña, Shi Liu, Gabriele M. König, Asuka Inoue, Despoina Aslanoglou, Samuel H. Gellman, Evi Kostenis, Kunhong Xiao, and Jean-Pierre Vilardaga
(2020) Proceedings of the National Academy of Sciences117(13), pp.7455-7460. DOI: 10.1073/pnas.1918158117

GPCRmd uncovers the dynamics of the 3D-GPCRome
Ismael Rodríguez-Espigares, Mariona Torrens-Fontanals, Johanna K S Tiemann, David Aranda-García, Juan Manuel Ramírez-Anguita, Tomasz Maciej Stepniewski, Nathalie Worp, Alejandro Varela-Rial, Adrián Morales-Pastor, Brian Medel-Lacruz, Gáspár Pándy-Szekeres, Eduardo Mayol, Toni Giorgino, Jens Carlsson, Xavier Deupi, Slawomir Filipek, Marta Filizola, José Carlos Gómez-Tamayo, Angel Gonzalez, Hugo Gutiérrez-de-Terán, Mireia Jiménez-Rosés, Willem Jespers, Jon Kapla, George Khelashvili, Peter Kolb, Dorota Latek, Maria Marti-Solano, Pierre Matricon, Minos-Timotheos Matsoukas, Przemyslaw Miszta, Mireia Olivella, Laura Perez-Benito, Davide Provasi, Santiago Ríos, Iván R Torrecillas, Jessica Sallander, Agnieszka Sztyler, Silvana Vasile, Harel Weinstein, Ulrich Zachariae, Peter W Hildebrand, Gianni De Fabritiis, Ferran Sanz, David E Gloriam, Arnau Cordomi, Ramon Guixà-González, Jana Selent
Nat. Methods. (2020), 17(8):777-787; DOI: 10.1038/s41592-020-0884-y

A highly conserved δ-opioid receptor region determines RGS4 interaction
Christos Karoussiotis, Maria Marti‐Solano, Tomasz Maciej Stepniewski, Alexandra Symeonof, Jana Selent, Zafiroula Georgoussi
FEBS J. (2020) Feb;287(4):736-748; DOI: 10.1111/febs.15033

HomolWat: a web server tool to incorporate ‘homologous’ water molecules into GPCR structures*
Eduardo Mayol, Adrián García-Recio, Johanna K S Tiemann, Peter W Hildebrand, Ramon Guixà-González, Mireia Olivella, Arnau Cordomí
Nucleic Acids Res. (2020) Jul 2;48(W1):W54-W59; DOI: 10.1093/nar/gkaa440
*Open access paid for by COST Action CA18133

In silico Identification of Novel 5-HT2A Antagonists Supported with Ligand- and Target- Based Drug Design Methodologies
Radan M, Ruzic D, Antonijevic M, Djikic T, Nikolic K
(2020) Journal of Biomolecular Structure and Dynamics39(5), pp.1819-1837. DOI: 10.1080/07391102.2020.1738961 

In silico characterization of adipokinetic hormone receptor and screening for pesticide candidates against stick insect, Carausius morosus
Necla Birgul Iyison, Merve Gizem Sinmaz, Burcin Duan Sahbaz, Aida Shahraki, Busecan Aksoydan, Serdar Durdagi
J Mol Graph Model. (2020) Dec;101:107720; DOI: 10.1016/j.jmgm.2020.107720

Mathematical modeling approaches of cellular endocrinology within the hypothalamo-pituitary-gonadal axis
Frédérique Clément, Pascale Crépieux, Romain Yvinec, Danielle Monniaux (2020) Molecular and cellular endocrinology518, p.110877. DOI: 10.1016/j.mce.2020.110877

Membrane Estrogen Receptor (GPER) and Follicle-Stimulating Hormone Receptor (FSHR) Heteromeric Complexes Promote Human Ovarian Follicle Survival
Livio Casarini, Clara Lazzaretti, Elia Paradiso, Silvia Limoncella, Laura Riccetti, Samantha Sperduti, Beatrice Melli, Serena Marcozzi, Claudia Anzivino, Niamh S.Sayers, Jakub Czapinski, Giulia Brigante, Francesco Potì, Antonio La Marca, Francesco De Pascali, Eric Reiter, Angela Falbo, Jessica Daolio, Maria Teresa Villani, Monica Lispi, Manuela Simoni (2020) Iscience23(12), p.101812. DOI: 10.1016/j.isci.2020.101812

Methods for Studying Endocytotic Pathways of Herpesvirus Encoded G Protein-Coupled Receptors
Maša Mavri, Katja Spiess, Mette Marie Rosenkilde, Catrin Sian Rutland, Milka Vrecl, Valentina Kubale
Molecules. (2020) Dec;25(23):5710. DOI: 10.3390/molecules25235710

Multiscale population dynamics in reproductive biology: singular perturbation reduction in deterministic and stochastic models
Celine Bonnet, Keltoum Chahour, Frédérique Clément, Marie Postel, Romain Yvinec (2020) ESAIM: Proceedings and Surveys67, pp.72-99. DOI: 10.1051/proc/202067006

Nitrogen-Walk Approach to Explore Bioisosteric Replacements in a Series of Potent A2B Adenosine Receptor Antagonists
Ana Mallo-Abreu, Rubén Prieto-Díaz, Willem Jespers, Jhonny Azuaje, Maria Majellaro, Carmen Velando, Xerardo García-Mera, Olga Caamaño, José Brea, María I Loza, Hugo Gutiérrez-de-Terán, Eddy Sotelo. Med. Chem. (2020), 63(14):7721-7739; DOI: 10.1021/acs.jmedchem.0c00564

The orphan receptor GPR88 blunts the signaling of opioid receptors and multiple striatal GPCRs
Thibaut Laboute, Jorge Gandía, Lucie P Pellissier, Yannick Corde, Florian Rebeillard, Maria Gallo, Christophe Gauthier, Audrey Léauté, Jorge Diaz, Anne Poupon, Brigitte L Kieffer, Julie Le Merrer Is a corresponding author, Jérôme AJ Becker (2020) Elife9, p.e50519. DOI: 10.7554/eLife.50519

Pharmacological Characterization of the Stick Insect Carausius morosus Allatostatin-C Receptor with Its Endogenous Agonist
Ali Işbilir, Burcin Duan Sahbaz, Gunes Tuncgenc, Moritz Bünemann, Martin J. Lohse, and Necla Birgül-Iyison
ACS Omega (2020) Dec, 5, 50, 32183–32194; DOI: 10.1021/acsomega.0c03382

Pharmacological Programming of Endosomal Signaling Activated by Small Molecule Ligands of the Follicle Stimulating Hormone Receptor
Silvia Sposini, Francesco De Pascali, Rachel Richardson, Niamh S. Sayers, David Perrais, Henry N. Yu, Stephen Palmer, Selva Nataraja, Eric Reiter, Aylin C. Hanyaloglu (2020) Frontiers in pharmacology, p.1880. DOI: 10.3389/fphar.2020.593492

Pimavanserin exhibits serotonin 5-HT2A receptor inverse agonism for Gαi1- and neutral antagonism for Gαq/11-proteins in human brain cortex
Muneta-Arrate, I., Diez-Alarcia, R., Horrillo, I. and Meana, J.J., (2020) European Neuropsychopharmacology36, pp.83-89. DOI: 10.1016/j.euroneuro.2020.05.004

PTH hypersecretion triggered by a GABAB1 and Ca2+-sensing receptor heterocomplex in hyperparathyroidism
Wenhan Chang, Chia-Ling Tu, Frederic G. Jean-Alphonse, Amanda Herberger, Zhiqiang Cheng, Jenna Hwong, Hanson Ho, Alfred Li, Dawei Wang, Hongda Liu, Alex D. White, Insoo Suh, Wen Shen, Quan-Yang Duh, Elham Khanafshar, Dolores M. Shoback, Kunhong Xiao & Jean-Pierre Vilardaga (2020) Nature metabolism2(3), pp.243-255. DOI: 10.1038/s42255-020-0175-z

Structural insights into differences in G protein activation by family A and family B GPCRs
Daniel Hilger, Kaavya Krishna Kumar, Hongli Hu, Mie Fabricius Pedersen, Evan S O’Brien, Lise Giehm, Christine Jennings, Gözde Eskici, Asuka Inoue, Michael Lerch, Jesper Mosolff Mathiesen, Georgios Skiniotis, Brian K Kobilka (2020) Science369(6503), p.eaba3373. DOI: 10.1126/science.aba3373

Viewing rare conformations of the β2 adrenergic receptor with pressure-resolved DEER spectroscopy
Michael T Lerch, Rachel A Matt, Matthieu Masureel, Matthias Elgeti, Kaavya Krishna Kumar, Daniel Hilger, Bryon Foys, Brian K Kobilka, Wayne L Hubbell (2020) Proceedings of the National Academy of Sciences117(50), pp.31824-31831. DOI: 10.1073/pnas.2013904117

Volatile allosteric antagonists of mosquito odorant receptors inhibit human-host attraction*
Georgia Kythreoti, Nadia Sdralia, Panagiota Tsitoura, Dimitrios P. Papachristos, Antonios Michaelakis, Vasileios Karras, David M. Ruel, Esther Yakir, Jonathan D. Bohbot, Stefan Schulz, Kostas Iatrou
J Biol Chem. (2020) Dec;296:100172. DOI: 10.1074/jbc.RA120.016557
*Open access paid for by COST Action CA18133

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists
Willem Jespers, Grégory Verdon, Jhonny Azuaje, Maria Majellaro, Henrik Keränen, Xerardo García-Mera, Miles Congreve, Francesca Deflorian, Chris de Graaf, Andrei Zhukov, Andrew S Doré, Jonathan S Mason, Johan Åqvist, Robert M Cooke, Eddy Sotelo, Hugo Gutiérrez-de-Terán
Angew. Chem. Int. Ed. Engl. (2020), Sep 14;59(38):16536-16543; DOI: 10.1002/anie.202003788

2019 (16 publications)

Analysis and calibration of a linear model for structured cell populations with unidirectional motion : Application to the morphogenesis of ovarian follicles
Frédérique Clément, Frédérique Robin, and Romain Yvinec.
SIAM Journal of Apllied Mathematics (2019), vol 79; Article number: 1; DOI:10.1137/17M1161336 

Biased signaling and allosteric modulation at the FSHR
Flavie Landomiel, Francesco De Pascali, Pauline Raynaud, Frédéric Jean-Alphonse, Romain Yvinec, Lucie P. Pellissier, Véronique Bozon, Gilles Bruneau, Pascale Crépieux, Anne Poupon and Eric Reiter
Front.Endioc. (2019), vol 10; DOI: 10.3389/fendo.2019.00148

Big Data Challenges Targeting Proteins in GPCR Signaling Pathways; Combining PTML-ChEMBL Models and [35S]GTPγS Binding Assays
Rebeca Diez-Alarcia, Víctor Yáñez-Pérez, Itziar Muneta-Arrate, Sonia Arrasate, Esther Lete, J. Javier Meana, Humbert González-Díaz
ACS Chem. Neurosci. (2019), vol 10, Article number; 11, DOI: 10.1021/acschemneuro.9b00302

Bioluminescence Resonance Energy Transfer as a Method to Study Protein-Protein Interactions: Application to G Protein Coupled Receptor Biology
Chayma El Khamlichi, Flora Reverchon-Assadi, Nadège Hervouet-Coste, Lauren Blot, Eric Reiter, Séverine Morisset-Lopez
Molecules (2019), vol 24, Article number; 537; DOI: 10.3390/molecules24030537

Ca 2+ allostery in PTH-receptor signaling
Alex D. White, Fei Fang, Frédéric G. Jean-Alphonse, Lisa J. Clark, Hyun-Jung An, Hongda Liu, Yang Zhao, Shelley L. Reynolds, Sihoon Lee, Kunhong Xiao, Ieva Sutkeviciute, and Jean-Pierre Vilardaga
Proceedings of the National Academy of Sciences (2019), vol 116, DOI: 10.1073/pnas.1814670116

Cartography of rhodopsin-like G protein-coupled receptors across vertebrate genomes
Maiju Rinne, Zia-Ur-Rehman Tanoli, Asifullah Khan, Henri Xhaard
Sci. Rep. (2019), vol 9, Article number: 7058; DOI: 10.1038/s41598-018-33120-8

Computational design and characterization of nanobody-derived peptides that stabilize the active conformation of the β2-adrenergic receptor (β2-AR)
Milan Sencanski, Sanja Glisic, Marko Šnajder, Nevena Veljkovic, Nataša Poklar Ulrih, Janez Mavri, Milka Vrecl
Sci. Rep. (2019), vol 9, Article number: 16555; DOI: 10.1038/s41598-019-52934-

Determinants of Orexin Receptor Binding and Activation—A Molecular Dynamics Study
Lasse Karhu, Aniket Magarkar, Alex Bunker, Henri Xhaard
Phys. Chem. B (2019), 123, 2609−2622; DOI: 10.1021/acs.jpcb.8b10220

Docking Finds GPCR Ligands in Dark Chemical Matter
Flavio Ballante, Axel Rudling, Alexey Zeifman, Andreas Luttens, Duy Duc Vo, John J. Irwin, Jan Kihlberg, Jose Brea, Maria Isabel Loza, Jens Carlsson
Med. Chem. (2019); DOI: 10.1021/acs.jmedchem.9b01560

Glycosylation Pattern and in vitro Bioactivity of Reference Follitropin alfa and Biosimilars
Riccetti, L., Sperduti, S., Lazzaretti, C., Klett, D., De Pascali, F., Paradiso, E., Casarini, L. Frontiers in endocrinology (2019) vol 10, Article number; 503; DOI: 10.3389/fendo.2019.00503

Inhibition by fluoxetine of LH-stimulated cyclic AMP synthesis in tumor Leydig cells partly involves AMPK activation
Nguyen, T. M. D., Klett, D., Filliatreau, L., & Combarnous, Y. (2019). PLoS One, vol 14; DOI: 10.1371/journal.pone.0217519

Parathyroid hormone initiates dynamic NHERF1 phosphorylation cycling and conformational changes that regulate NPT2A-dependent phosphate transport
Zhang, Q., Xiao, K., Paredes, J. M., Mamonova, T., Sneddon, W. B., Liu, H., Friedman, P. A. (2019), Journal of Biological Chemistry, vol 294, Article number: 4546-4571; DOI:10.1074/jbc.RA119.007421

Serotonin 5-HT2A receptor expression and functionality in postmortem frontal cortex of subjects with schizophrenia: Selective biased agonism via Galphai1-proteins
García-Bea A, Miranda-Azpiazu P, Muguruza C, Marmolejo-Martinez-Artesero S, Diez-Alarcia R, Gabilondo AM, Callado LF, Morentin B, González-Maeso J, Meana JJ. European Neuropsychopharmacology (2019), vol 29; DOI: 10.1016/j.euroneuro.2019.10.013

Structure and dynamics of the active human parathyroid hormone receptor-1
Zhao, L.H., Ma, S., Sutkeviciute, I., Shen, D.D., Zhou, X.E., de Waal, P.W., Li, C.Y., Kang, Y., Clark, L.J., Jean-Alphonse, F.G. and White, A.D., (2019) Science, vol 364, pp.148-153, DOI: 10.1126/science.aav7942

Therapeutic targeting of HER2–CB2R heteromers in HER2-positive breast cancer
Blasco-Benito, S., Moreno, E., Seijo-Vila, M., Tundidor, I., Andradas, C., Caffarel, M.M., Caro-Villalobos, M., Urigüen, L., Diez-Alarcia, R., Moreno-Bueno, G. and Hernández, L., (2019) Proceedings of the National Academy of Sciences, vol 116, pp.3863-3872, DOI: 10.1073/pnas.1815034116

Use of backbone modification to enlarge the spatiotemporal diversity of parathyroid hormone receptor-1 signaling via biased agonism
Liu, S., Jean-Alphonse, F.G., White, A.D., Wootten, D., Sexton, P.M., Gardella, T.J., Vilardaga, J.P. and Gellman, S.H., (2019) Journal of the American Chemical Society, vol 141, pp.14486-14490, DOI:10.1021/jacs.9b04179 

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