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1.
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14 p, 1.4 MB |
Reduction of stress responses in honey bees by synthetic ligands targeting an allatostatin receptor
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Sánchez-Morales, Adrià (Universitat Autònoma de Barcelona. Departament de Química) ;
Gigoux, Véronique (Toulouse Cancer Research Center (CRT)) ;
Matsoukas, Minos Timotheos (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Pérez-Benito, Laura (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Fourmy, Daniel (Toulouse Cancer Research Center (CRT)) ;
Alibes, Ramón (Universitat Autònoma de Barcelona. Departament de Química) ;
Busqué Sánchez, Félix (Universitat Autònoma de Barcelona. Departament de Química) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Devaud, Jean Marc (Université de Toulouse. Centre de Recherches Sur La Cognition Animale)
Honey bees are of great economic and ecological importance, but are facing multiple stressors that can jeopardize their pollination efficiency and survival. Therefore, understanding the physiological bases of their stress response may help defining treatments to improve their resilience. [...]
2022 -  10.1038/s41598-022-20978-y
Scientific reports, Vol. 12 Núm. 1 (2022) , p. 16760
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2.
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15 p, 3.6 MB |
Cross-communication between G and G in a G-protein-coupled receptor heterotetramer guided by a receptor C-terminal domain
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Navarro Brugal, Gemma (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Brugarolas, Marc (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Moreno, Estefanía (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Aguinaga Andrés, David (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Pérez-Benito, Laura (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Ferré, Sergi (National Institutes of Health, Baltimore, USA) ;
Cortés, Antoni (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Casadó, Vicent (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Mallol, Josefa (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Canela, Enric I. (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Lluís, Carme (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Pardo Carrasco, Leonardo (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
McCormick, Peter J. (Universitat de Barcelona) ;
Franco, Rafael (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular)
G-protein-coupled receptor (GPCR) heteromeric complexes have distinct properties from homomeric GPCRs, giving rise to new receptor functionalities. Adenosine receptors (AR or AR) can form AR-AR heteromers (A-AHet), and their activation leads to canonical G-protein-dependent (adenylate cyclase mediated) and -independent (β-arrestin mediated) signaling. [...]
2018 - 10.1186/s12915-018-0491-x
BMC biology, Vol. 16 (february 2018)
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3.
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22 p, 4.6 MB |
Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors
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Llinas del Torrent, Claudia (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Pérez-Benito, Laura (Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Belgium) ;
Tresadern, Gary (Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Belgium)
Metabotropic glutamate (mGlu) receptors are a family of eight GPCRs that are attractive drug discovery targets to modulate glutamate action and response. Here we review the application of computational methods to the study of this family of receptors. [...]
2019 - 10.3390/molecules24061098
Molecules, Vol. 24 (march 2019)
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4.
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4 p, 1.7 MB |
Discovery of Homobivalent Bitopic Ligands of the Cannabinoid CB Receptor
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Morales, Paula (Spanish Research Council) ;
Navarro Brugal, Gemma (Universitat de Barcelona) ;
Gómez-Autet, Marc (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Redondo, Laura (Spanish Research Council) ;
Fernández-Ruiz, Javier (Universidad Complutense de Madrid) ;
Pérez-Benito, Laura (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Pardo Carrasco, Leonardo (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Franco, Rafael (Universitat de Barcelona) ;
Jagerovic, Nadine (Spanish Research Council)
Single chemical entities with potential to simultaneously interact with two binding sites are emerging strategies in medicinal chemistry. We have designed, synthesized and functionally characterized the first bitopic ligands for the CB receptor. [...]
2020 - 10.1002/chem.202003389
Chemistry, Vol. 26 (november 2020) , p. 15839-15842
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5.
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7 p, 551.5 KB |
The size matters? A computational tool to design bivalent ligands
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Pérez-Benito, Laura (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Henry, Andrew (St John's Innovation Centre Cowley Road. Chemical Computing Group) ;
Matsoukas, Minos-Timotheos (University of Patras. Department of Pharmacy) ;
Lopez, Laura (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Pulido, Daniel (Centro de Investigación Biomédica en Red de Bioingeniería, Biomateriales y Nanomedicina) ;
Royo, Miriam (Centro de Investigación Biomédica en Red de Bioingeniería, Biomateriales y Nanomedicina) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Tresadern, Gary (Janssen Research and Development (Beerse)) ;
Pardo Carrasco, Leonardo (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional)
Bivalent ligands are increasingly important such as for targeting G protein-coupled receptor (GPCR) dimers or proteolysis targeting chimeras (PROTACs). They contain two pharmacophoric units that simultaneously bind in their corresponding binding sites, connected with a spacer chain. [...]
2018 - 10.1093/bioinformatics/bty422
Bioinformatics, Vol. 34 Núm. 22 (may 2018) , p. 3857-3863
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6.
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11 p, 2.5 MB |
Covalent Allosteric Probe for the Metabotropic Glutamate Receptor 2 : Design, Synthesis, and Pharmacological Characterization
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Doornbos, Maarten L. J. (Leiden University) ;
Wang, Xuesong (Leiden University) ;
Vermond, Sophie C. (Leiden University) ;
Peeters, Luc (Janssen Research and Development) ;
Pérez-Benito, Laura (Universitat Autònoma de Barcelona) ;
Trabanco, Andrés A. (Janssen Research and Development) ;
Lavreysen, Hilde (Janssen Research and Development) ;
Cid, José María (Janssen Research and Development) ;
Heitman, Laura H. (Leiden University) ;
Tresadern, Gary (Janssen Research and Development) ;
IJzerman, Adriaan P. (Leiden University)
Covalent labeling of G protein-coupled receptors (GPCRs) by small molecules is a powerful approach to understand binding modes, mechanism of action, pharmacology, and even facilitate structure elucidation. [...]
2018 - 10.1021/acs.jmedchem.8b00051
Journal of Medicinal Chemistry, Vol. 62 (march 2018) , p. 223-233
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7.
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8 p, 910.6 KB |
DeltaDelta neural networks for lead optimization of small molecule potency
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Jiménez-Luna, José (Universitat Pompeu Fabra) ;
Pérez-Benito, Laura (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Martínez-Rosell, Gerard (Acellera) ;
Sciabola, Simone (Biogen Chemistry and Molecular Therapeutics) ;
Torella, Rubben (Pfizer I&I) ;
Tresadern, Gary (Janssen Research and Development) ;
De Fabritiis, Gianni (Institució Catalana de Recerca i Estudis Avançats)
Machine learning approach tailored for ranking congeneric series based on 3D-convolutional neural networks tested it on over 3246 ligands and 13 targets. The capability to rank different potential drug molecules against a protein target for potency has always been a fundamental challenge in computational chemistry due to its importance in drug design. [...]
2019 - 10.1039/c9sc04606b
Chemical science, Vol. 10 (2019) , p. 10911-10918
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8.
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12 p, 2.1 MB |
Quaternary structure of a G-protein-coupled receptor heterotetramer in complex with G and G
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Navarro Brugal, Gemma (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Zelman-Femiak, Monika (German Cancer Research Center, Bioquant, Im Neuenheimer Feld 267, 69120 Heidelberg, Germany) ;
Brugarolas, Marc (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Moreno, Estefania (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Aguinaga Andrés, David (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Pérez-Benito, Laura (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Cortés, Antoni (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Casadó, Vicent (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Mallol, Josefa (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Canela, Enric I. (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Lluís, Carme (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Pardo Carrasco, Leonardo (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
García-Sáez, Ana J. (Interfaculty Institute of Biochemistry, Hoppe-Seyler-Strasse 4, 72076 Tübingen, Germany) ;
McCormick, Peter J. (School of Pharmacy, University of East Anglia, Norwich, NR4 7TJ UK) ;
Franco, Rafael (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular)
G-protein-coupled receptors (GPCRs), in the form of monomers or homodimers that bind heterotrimeric G proteins, are fundamental in the transfer of extracellular stimuli to intracellular signaling pathways. [...]
2016 - 10.1186/s12915-016-0247-4
BMC biology, Vol. 14 (april 2016)
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