Insights into adenosine A2A receptor activation through cooperative modulation of agonist and allosteric lipid interactions.

Autor: Agustín Bruzzese, James A R Dalton, Jesús Giraldo

Publikováno v: PLoS Computational Biology, Vol 16, Iss 4, p e1007818 (2020)

The activation process of G protein-coupled receptors (GPCRs) has been extensively studied, both experimentally and computationally. In particular, Molecular Dynamics (MD) simulations have proven useful in exploring GPCR conformational space. The typ

Externí odkaz: https://doaj.org/article/4b1d4540f5a743efa0379682ac426a11

Illuminating Phenylazopyridines To Photoswitch Metabotropic Glutamate Receptors: From the Flask to the Animals

Autor: Xavier Gómez-Santacana, Silvia Pittolo, Xavier Rovira, Marc Lopez, Charleine Zussy, James A. R. Dalton, Adèle Faucherre, Chris Jopling, Jean-Philippe Pin, Francisco Ciruela, Cyril Goudet, Jesús Giraldo, Pau Gorostiza, Amadeu Llebaria

Publikováno v: ACS Central Science, Vol 3, Iss 1, Pp 81-91 (2016)

Externí odkaz: https://doaj.org/article/577f206eea3043b0b6d96b17807041f1

Statistics for the analysis of molecular dynamics simulations: providing P values for agonist-dependent GPCR activation

Autor: Jesús Giraldo, Agustín Bruzzese, James A. R. Dalton

Publikováno v: Scientific Reports, Vol 10, Iss 1, Pp 1-9 (2020)
Scientific Reports

Molecular dynamics (MD) is the common computational technique for assessing efficacy of GPCR-bound ligands. Agonist efficacy measures the capability of the ligand-bound receptor of reaching the active state in comparison with the free receptor. In th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::385d642e20cf48b85641b5caf55e1297
http://link.springer.com/article/10.1038/s41598-020-77072-4

Structural insights into positive and negative allosteric regulation of a G protein-coupled receptor through protein-lipid interactions

Autor: Carles Gil, Agustín Bruzzese, James A. R. Dalton, Jesús Giraldo

Publikováno v: Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Scientific Reports, Vol 8, Iss 1, Pp 1-14 (2018)
Scientific Reports
Recercat. Dipósit de la Recerca de Catalunya
instname
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona

Lipids are becoming known as essential allosteric modulators of G protein-coupled receptor (GPCRs). However, how they exert their effects on GPCR conformation at the atomic level is still unclear. In light of recent experimental data, we have perform

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c69fb54e4e9be4dfd6044a04b552ad0
http://hdl.handle.net/2072/436185

Synthesis toward Bivalent Ligands for the Dopamine D2 and Metabotropic Glutamate 5 Receptors

Autor: Martijn D. P. Risseeuw, James A. R. Dalton, Christophe P. Stove, Mingcheng Qian, Jesús Giraldo, Elise Wouters, Serge Van Calenbergh, Kathleen Van Craenenbroeck, René A.J. Crans

Publikováno v: Journal of Medicinal Chemistry. 61:8212-8225

In this study, we designed and synthesized heterobivalent ligands targeting heteromers consisting of the metabotropic glutamate 5 receptor (mGluR5) and the dopamine D2 receptor (D2R). Bivalent ligand 22a with a linker consisting of 20 atoms showed 4-

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7104b0b3ec96ddc1943a7d76957bcc48
https://doi.org/10.1021/acs.jmedchem.8b00671