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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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3.
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9 p, 5.0 MB |
A Single Point Mutation Blocks the Entrance of Ligands to the Cannabinoid CB Receptor via the Lipid Bilayer
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Casajuana-Martin, Nil (Universitat Autònoma de Barcelona) ;
Navarro Brugal, Gemma (Instituto de Salud Carlos III) ;
Gonzalez, Angel (Universitat Autònoma de Barcelona) ;
Llinas del Torrent, Claudia (Universitat Autònoma de Barcelona) ;
Gómez-Autet, Marc (Universitat Autònoma de Barcelona) ;
Quintana García, Aleix (Universitat Autònoma de Barcelona) ;
Franco, Rafael (Instituto de Salud Carlos III) ;
Pardo Carrasco, Leonardo (Universitat Autònoma de Barcelona)
Molecular dynamic (MD) simulations have become a common tool to study the pathway of ligand entry to the orthosteric binding site of G protein-coupled receptors. Here, we have combined MD simulations and site-directed mutagenesis to study the binding process of the potent JWH-133 agonist to the cannabinoid CB receptor (CBR). [...]
2022 - 10.1021/acs.jcim.2c00865
Journal of Chemical Information and Modeling, Vol. 62 (october 2022) , p. 5771-5779
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4.
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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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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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7.
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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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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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15 p, 6.7 MB |
The mutational landscape of human olfactory G protein-coupled receptors
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Jimenez, Ramón Cierco (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Casajuana-Martin, Nil (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
García Recio, Ädrian (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Alcántara, Lidia (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Pardo Carrasco, Leonardo (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Campillo Grau, María Mercedes (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Gonzalez, Angel (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional)
Olfactory receptors (ORs) constitute a large family of sensory proteins that enable us to recognize a wide range of chemical volatiles in the environment. By contrast to the extensive information about human olfactory thresholds for thousands of odorants, studies of the genetic influence on olfaction are limited to a few examples. [...]
2021 - 10.1186/s12915-021-00962-0
BMC biology, Vol. 19 (february 2021)
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12 p, 7.0 MB |
Orally Active Peptide Vector Allows Using Cannabis to Fight Pain While Avoiding Side Effects
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Gallo, Maria (Universitat Pompeu Fabra. Departament de Ciències Experimentals i de la Salut) ;
Moreno, Estefanía (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Defaus, Sira (Universitat Pompeu Fabra. Departament de Ciències Experimentals i de la Salut) ;
Ortega-Alvaro, Antonio (Universitat Pompeu Fabra. Departament de Ciències Experimentals i de la Salut) ;
Gonzalez, Angel (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Robledo, Patricia (Institut Hospital del Mar d'Investigacions Mèdiques) ;
Cavaco, Marco (Universidade de Lisboa) ;
Neves, Vera (Universidade de Lisboa) ;
Castanho, Miguel A. R. B. (Universidade de Lisboa) ;
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) ;
Maldonado, Rafael 1961- (Universitat Pompeu Fabra. Departament de Ciències Experimentals i de la Salut) ;
Andreu Martínez, David (Universitat Pompeu Fabra. Departament de Ciències Experimentals i de la Salut)
The activation of cannabinoid CB receptors (CBR) by Δ 9 -tetrahydrocannabinol (THC), the main component of Cannabis sativa, induces analgesia. CBR activation, however, also causes cognitive impairment via the serotonin 5HT receptor (5HTR), a component of a CBR-5HTR heteromer, posing a serious drawback for cannabinoid therapeutic use. [...]
2021 - 10.1021/acs.jmedchem.1c00484
Journal of Medicinal Chemistry, Vol. 64 Núm. 10 (april 2021) , p. 6937-6948
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