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1.
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11 p, 2.7 MB |
Design of negative and positive allosteric modulators of the cannabinoid CB2 Receptor derived from the natural product cannabidiol
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Navarro Brugal, Gemma (Universitat de Barcelona. Departament de Bioquímica i Fisiologia) ;
Gonzalez, Angel (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Sánchez-Morales, Adrià (Universitat Autònoma de Barcelona. Departament de Química) ;
Casajuana-Martin, Nil (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Gómez-Ventura, Marc (Universitat Autònoma de Barcelona. Departament de Química) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Busqué Sánchez, Félix (Universitat Autònoma de Barcelona. Departament de Química) ;
Alibes, Ramón (Universitat Autònoma de Barcelona. Departament de Química) ;
Pardo Carrasco, Leonardo (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Franco, Rafael (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular)
Cannabidiol (CBD), the second most abundant of the active compounds found in the Cannabis sativa plant, is of increasing interest because it is approved for human use and is neither euphorizing nor addictive. [...]
2021 -  10.1021/acs.jmedchem.1c00561
Journal of Medicinal Chemistry, Vol. 64, Issue 13 (July 2021) , p. 9354-9364
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2.
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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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3.
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6 p, 1.4 MB |
TMalphaDB and TMbetaDB : web servers to study the structural role of sequence motifs in α-helix and β-barrel domains of membrane proteins
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Perea, Marc (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Lugtenburg, Ivar (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Mayol, Eduardo (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Deupi, Xavier (Condensed Matter Theory Group and Laboratory of Biomolecular Research, Paul Scherrer Institut, Villigen PSI, Switzeland) ;
Pardo Carrasco, Leonardo (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Olivella, Mireia (Universitat de Vic. Departament de Biologia de Sistemes)
Membrane proteins represent over 25 % of human protein genes and account for more than 60 % of drug targets due to their accessibility from the extracellular environment. The increasing number of available crystal structures of these proteins in the Protein Data Bank permits an initial estimation of their structural properties. [...]
2015 - 10.1186/s12859-015-0699-5
BMC bioinformatics, Vol. 16, Num. 1 (august 2015)
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4.
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14 p, 6.5 MB |
GPCR-SAS : A web application for statistical analyses on G protein-coupled receptors sequences
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Gómez-Tamayo, José Carlos (Universitat Autònoma de Barcelona) ;
Olivella, Mireia (Universitat de Vic) ;
Ríos, Santiago (Universitat Autònoma de Barcelona) ;
Hoogstraat, Marlous (The Netherlands Cancer Institute (Amsterdam)) ;
Gonzalez, Angel (Universitat Autònoma de Barcelona) ;
Mayol, Eduardo (Universitat Autònoma de Barcelona) ;
Deupi, Xavier (Laboratory of Biomolecular Research and Condensed Matter Theory Group (Suïssa)) ;
Campillo Grau, María Mercedes (Universitat Autònoma de Barcelona) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona)
G protein-coupled receptors (GPCRs) are one of the largest protein families in mammals. They mediate signal transduction across cell membranes and are important targets for the pharmaceutical industry. [...]
2018 - 10.1371/journal.pone.0199843
PloS one, Vol. 13 (july 2018)
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5.
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18 p, 1.7 MB |
Essential Control of the Function of the Striatopallidal Neuron by Pre-coupled Complexes of Adenosine A-Dopamine D Receptor Heterotetramers and Adenylyl Cyclase
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Ferré, Sergi (National Institutes of Health, Baltimore, United States) ;
Bonaventura, Jordi (National Institutes of Health, Baltimore, United States) ;
Zhu, Wendy (Circuit Therapeutics, Menlo Park, United States) ;
Hatcher-Solis, Candice (National Institutes of Health, Baltimore, United States) ;
Taura, Jaume (Universitat de Barcelona. Institut de Neurociències) ;
Quiroz, César (National Institutes of Health, Baltimore, United States) ;
Cai, Ning-Sheng (National Institutes of Health, Baltimore, United States) ;
Moreno, Estefanía (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Casadó-Anguera, Verònica (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Kravitz, Alexxai V. (National Institutes of Health, Bethesda, United States) ;
Thompson, Kimberly R. (Circuit Therapeutics, Inc., Menlo Park, United States) ;
Tomasi, Dardo G. (National Institutes of Health, Rockville, United States) ;
Navarro Brugal, Gemma (Universitat de Barcelona. Departament de Bioquímica i Fisiologia) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Pardo Carrasco, Leonardo (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Lluís, Carme (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Dessauer, Carmen W. (University of Texas Health Science Center at Houston, United States) ;
Volkow, Nora D. (National Institutes of Health, Rockville, United States) ;
Casadó, Vicent (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Ciruela, Francisco (Universitat de Barcelona. Institut de Neurociències) ;
Logothetis, Diomedes E. (Northeastern University, Boston, United States) ;
Zwilling, Daniel (Circuit Therapeutics, Inc, Menlo Park, United States)
The central adenosine system and adenosine receptors play a fundamental role in the modulation of dopaminergic neurotransmission. This is mostly achieved by the strategic co-localization of different adenosine and dopamine receptor subtypes in the two populations of striatal efferent neurons, striatonigral and striatopallidal, that give rise to the direct and indirect striatal efferent pathways, respectively. [...]
2018 - 10.3389/fphar.2018.00243
Frontiers in Pharmacology, Vol. 9 (april 2018)
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6.
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12 p, 2.5 MB |
Evidence for functional pre-coupled complexes of receptor heteromers and adenylyl cyclase
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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) ;
Casadó-Anguera, Verònica (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Moreno, Estefanía (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Cai, Ning-Sheng (National Institutes of Health. Integrative Neurobiology Section, National Institute on Drug Abuse, USA) ;
Cortés, Antoni (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Canela, Enric I. (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Dessauer, Carmen W. (University of Texas Health Science Center, USA) ;
Casadó, Vicent (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) ;
Lluís, Carme (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Ferré, Sergi (National Institutes of Health. Integrative Neurobiology Section, National Institute on Drug Abuse)
G protein-coupled receptors (GPCRs), G proteins and adenylyl cyclase (AC) comprise one of the most studied transmembrane cell signaling pathways. However, it is unknown whether the ligand-dependent interactions between these signaling molecules are based on random collisions or the rearrangement of pre-coupled elements in a macromolecular complex. [...]
2018 - 10.1038/s41467-018-03522-3
Nature communications, Vol. 9 (march 2018)
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7.
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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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8.
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10 p, 2.0 MB |
Experimental and computational analysis of biased agonism on full-length and a C-terminally truncated adenosine A receptor
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Navarro Brugal, Gemma (Universitat de Barcelona. Departament de Bioquímica i Fisiologia) ;
Gonzalez, Angel (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Campanacci, Stefano (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Rivas-Santisteban, Rafael (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Reyes-Resina, Irene (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Casajuana-Martin, Nil (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. Facultat de Química)
Biased agonism, the ability of agonists to differentially activate downstream signaling pathways by stabilizing specific receptor conformations, is a key issue for G protein-coupled receptor (GPCR) signaling. [...]
2020 - 10.1016/j.csbj.2020.09.028
Computational and Structural Biotechnology Journal, Vol. 18 (september 2020) , p. 2723-2732
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9.
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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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10.
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6 p, 167.4 KB |
TMSNP : a web server to predict pathogenesis of missense mutations in the transmembrane region of membrane proteins
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García Recio, Ädrian (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Gómez-Tamayo, José Carlos (Institut Hospital del Mar d'Investigacions Mèdiques) ;
Reina, Iker (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Campillo Grau, María Mercedes (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) ;
Olivella, Mireia (Universitat de Vic. Facultat de Ciències i Tecnologia)
The massive amount of data generated from genome sequencing brings tons of newly identified mutations, whose pathogenic/non-pathogenic effects need to be evaluated. This has given rise to several mutation predictor tools that, in general, do not consider the specificities of the various protein groups. [...]
2021 - 10.1093/nargab/lqab008
NAR Genomics and Bioinformatics, Vol. 3 (february 2021)
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