1.
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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, 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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2.
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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,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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3.
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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. Unitat de Bioestadística) ;
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, 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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4.
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6 p, 1.6 MB |
HomolWat : a web server tool to incorporate 'homologous' water molecules into GPCR structures
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Mayol, Eduardo (Universitat Autònoma de Barcelona. Unitat de Bioestadística) ;
García Recio, Ädrian (Universitat Autònoma de Barcelona. Unitat de Bioestadística) ;
Tiemann, Johanna K S (Medical University Leipzig. Institute of Medical Physics and Biophysics) ;
Hildebrand, Peter W (Medical University Leipzig. Institute of Medical Physics and Biophysics) ;
Guixà González, Ramon (Paul Scherrer Institute. Laboratory of Biomolecular Research) ;
Olivella, Mireia (University of Vic-Central University of Catalonia. Bioinformatics and Medical Statistics Group) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Unitat de Bioestadística)
Internal water molecules play an essential role in the structure and function of membrane proteins including G protein-coupled receptors (GPCRs). However, technical limitations severely influence the number and certainty of observed water molecules in 3D structures. [...]
2020 - 10.1093/nar/gkaa440
Nucleic acids research, Vol. 48 (june 2020) , p. W54-W59
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5.
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21 p, 4.1 MB |
Control of glutamate release by complexes of adenosine and cannabinoid receptors
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Köfalvi, Attila (University of Coimbra. CNC-Center for Neuroscience and Cell Biology) ;
Moreno, Estefanía (Universitat de Barcelona. Departament de Bioquímica i Biologia Molecular) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Cai, Ning-Sheng (National Institute on Drug Abuse (Baltimore, Estats Units d'Amèrica)) ;
Fernández-Dueñas, Víctor (Universitat de Barcelona. Institut de Neurociències) ;
Ferreira, Samira G. (University of Coimbra. CNC-Center for Neuroscience and Cell Biology) ;
Guixà González, Ramon (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Sánchez Soto, Marta (National Institute on Drug Abuse (Baltimore, Estats Units d'Amèrica)) ;
Yano, Hideaki (National Institute on Drug Abuse (Baltimore, Estats Units d'Amèrica)) ;
Casadó-Anguera, Verònica (Universitat de Barcelona. Departament de Bioquímica i Biologia Molecular) ;
Cunha, Rodrigo A. (University of Coimbra. Faculty of Medicine) ;
Sebastião, Ana Maria (Universidade de Lisboa. Instituto de Medicina Molecular, Faculdade de Medicina) ;
Ciruela, Francisco (Universitat de Barcelona. Institut de Neurociències) ;
Pardo, Leonardo (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Casadó, Vicent (Universitat de Barcelona. Departament de Bioquímica i Biologia Molecular) ;
Ferré, Sergi (National Institute on Drug Abuse (Baltimore, Estats Units d'Amèrica))
It has been hypothesized that heteromers of adenosine A receptors (A2AR) and cannabinoid CB receptors (CB1R) localized in glutamatergic nerve terminals mediate the integration of adenosine and endocannabinoid signaling involved in the modulation of striatal excitatory neurotransmission. [...]
2020 - 10.1186/s12915-020-0739-0
BMC biology, Vol. 18 (january 2020)
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6.
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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, Gemma (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Unitat de Bioestadística) ;
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, 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, Leonardo (Universitat Autònoma de Barcelona. Unitat de Bioestadística) ;
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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7.
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40 p, 5.5 MB |
Cognitive Impairment Induced by Delta9-tetrahydrocannabinol Occurs through Heteromers between Cannabinoid CB and Serotonin 5-HT Receptors
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Viñals, Xavier (Universitat Pompeu Fabra. Laboratori de Neurofarmacologia) ;
Moreno, Estefanía (Universitat de Barcelona. Departament de Bioquímica i Biologia Molecular) ;
Lanfumey, Laurence (Université Paris Descartes. Institut de Psychiatrie et Neurosciences de Paris (UMR 894)) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Pastor, Antoni (Institut Hospital del Mar d'Investigacions Mèdiques) ;
de la Torre, Rafael (Institut Hospital del Mar d'Investigacions Mèdiques) ;
Gasperini, Paola (Centro de Investigación Biomédica en Red sobre Enfermedades Neurodegenerativas) ;
Navarro, Gemma (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ;
Howell, Lesley A. (University of East Anglia. School of Pharmacy (United Kingdom)) ;
Pardo Carrasco, Leonardo (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ;
Lluís, Carmen (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ;
Canela, Enric I. (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ;
McCormick, Peter J. (University of East Anglia. School of Pharmacy (United Kingdom)) ;
Maldonado, Rafael (Universitat Pompeu Fabra. Laboratori de Neurofarmacologia) ;
Robledo, Patricia (Institut Hospital del Mar d'Investigacions Mèdiques)
Activation of cannabinoid CB1 receptors (CBR) by delta9-tetrahydrocannabinol (THC) produces a variety of negative effects with major consequences in cannabis users that constitute important drawbacks for the use of cannabinoids as therapeutic agents. [...]
2015 - 10.1371/journal.pbio.1002194
PLoS biology, Vol. 13, Num. 7 (July 2015) , art. e1002194
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