The following is a selection of the papers about GPCRs published by the GPCR modelling toolkit team.

  1. Gutiérrez-de-Terán H, Massink A, Rodríguez D, Liu W, Han GW, Joseph JS, Katritch I, Heitman LH, Xia L, Ijzerman AP, Cherezov V, Katritch V, Stevens RC. The Role of a Sodium Ion Binding Site in the Allosteric Modulation of the A2A Adenosine G Protein-Coupled Receptor. Structure (2013), DOI: 10.1016/j.str.2013.09.020 Link: Pubmed
  2. Abel Crespo, Abdelaziz El Maatougui, Pierfrancesco Biagini, Jhonny Azuaje, Alberto Coelho, José Brea, María Isabel Loza, María Isabel Cadavid, Xerardo García-Mera, Hugo Gutiérrez-de-Terán and Eddy Sotelo. Discovery of 3,4-Dihydropyrimidin-2(1H)-ones As a Novel Class of Potent and Selective A2B Adenosine Receptor Antagonists. ACS Med Chem Lett (2013) DOI: 10.1021/ml400185v. Link: Journal homepage
  3. Xu B, Fällmar H, Boukharta L, Pruner J, Lundell I, Mohell N, Gutiérrez-de-Terán H. , Aqvist J, Larhammar D. Mutagenesis and Computational Modeling of Human G-Protein-Coupled Receptor Y2 for Neuropeptide Y and Peptide YY. Biochemistry (2013), 52:7987–7998 Link: Pubmed
  4. Gutiérrez‑de‑Terán, H.; Bello, X.; Rodríguez, D. Characterization of the dynamic events of GPCRs by automated computational simulations. Biochem. Soc. Transac. (2013), 41:205-212 Link: Pubmed
  5. Yaziji V, Rodríguez D, Coelho A, García-Mera X, El Maatougui A, Brea J, Loza MI, Cadavid MI, Gutiérrez-de-Terán H, Sotelo E. Selective and potent adenosine A(3) receptor antagonists by methoxyaryl substitution on the N-(2,6-diarylpyrimidin-4-yl)acetamide scaffold. Eur J Med Chem. (2013) 59:235-42. Link: PubMed
  6. Sirci F, Goracci L, Rodríguez D, van Muijlwijk-Koezen J, Gutiérrez-de-Terán H, Mannhold R. Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A(1), A (2A), A (2B), and A (3) receptor antagonists. J Comput Aided Mol Des. (2012) 26:1247-66 Link: PubMed
  7. Rodríguez, D.; Gutiérrez-de-Terán H Computational Approaches for Ligand Discovery and Design in Class-A G Protein-Coupled Receptors. Curr. Pharm Des. (2012), in press Link: PubMed
  8. Rodríguez, D.; Gutiérrez-de-Terán H Characterization of the homodimerization interface and functional hotspots of the CXCR4 chemokine receptor. Proteins. (2012), 80:1919 Link: PubMed
  9. Rodríguez, D.; Bello, X; Gutiérrez-de-Terán H. Modeling G Protein-Coupled Receptors Through the Web. Mol. Inf. (2012), 31:334–41. DOI: 10.1002/minf.201100162 Link: EarlyView
  10. Rodríguez, D.; Piñeiro A; Gutiérrez-de-Terán H. Molecular dynamics simulations reveal insights into adenosine receptors conformational states. Biochemistry (2011), 50:4194-4208 Link: pubmed
  11. Yaziji V, Rodríguez D, Gutiérrez-de-Terán H, Coelho A, Caamaño O, García-Mera X, Brea J, Loza MI, Cadavid MI, Sotelo E. Pyrimidine derivatives as potent and selective A3 adenosine receptor antagonists. J Med. Chem. (2011) 54:457-471. Link: pubmed
  12. Fällmar, H.; Åkerberg, H.; Gutiérrez-de-Terán, H.; Lundell, I.; Mohell, N.; Larhammar, D. Identification of positions in the human neuropeptide Y/peptide YY receptor Y2 that contribute to pharmacological differences between receptor subtypes. Neuropeptides (2011) 45:293-300. Link: pubmed
  13. Åkerberg, H.; Fällmar, H.; Sjödin, P.; Boukharta, L.; Gutiérrez-de-Terán, H.; Lundell, I.; Mohell, N.; Larhammar, D. Mutagenesis of human neuropeptide Y/peptide YY receptor Y2 reveals additional differences to Y1 in interactions with highly conserved ligand positions. Regul. Pept. (2010) 163:120-129. Link: pubmed
  14. Areias, F.M.; Brea, J.; Gregori-Puigjané, E.; Zaki, M.E.A.; Carvalho, M.A.; Domínguez, E.; Gutiérrez-de-Terán, H.; Proença, M.F.; Loza, M.I.; Mestres, J. In silico directed chemical probing of the adenosine receptor family. Bioorg. Med. Chem. (2010) 18:3043-5. Link: pubmed
  15. Gutiérrez-de-Terán, H.;* Varin, T.*; Castro, M.A.*; Brea, J.; Fabis, F.; Dauphin, F.; Åqvist, J; Perez, P; Burgueño, J; Vela, JM; Loza, M.I. and Rodrigo, J. (* these authors contributed equally). Phe 369(7.38) at human 5-HT7 serotonin receptors confers interspecies selectivity to antagonists and partial agonists. A multidisciplinary study combining pharmacological evaluation, molecular modelling and site-directed mutagenesis. Br. J. Pharmacol (2010) 159:1069-1081. Link: pubmed
  16. Gutiérrez-de-Terán, H.; Correia, C.; Rodríguez, D.; Carvalho, M.A.; Brea, J.; Cadavid, M.I.; Loza, M.I.; Proença, M.F. and Areias, F. Identification of Novel Scaffolds from an Original Chemical Library as Potential Antipsychotics. QSAR and Comb. Sci. (2009) 28:856-86. Link: Wiley
  17. Michino, M.; Abola, E.; GPCR Assessment Participants*, Brooks III, C.L.; Dixon, J.S.; Moult, J.; Stevens, R.C. (*Hugo Gutiérrez-de-Terán and David Rodríguez are part of the group of researchers within this list). Community-wide blind assessment of methods for GPCR structure modeling and docking. Nature Rev. Drug Discov. (2009) 8:455-463. Link: pubmed
  18. Jardón-Valadez E, Aguilar-Rojas A, Maya-Núñez G, Leaños-Miranda A, Piñeiro A, Conn PM, Ulloa-Aguirre A. Conformational effects of Lys191 in the human GnRH receptor: mutagenesis and molecular dynamics simulations studies. J Endocrinol. (2009) 201:297-307. Epub Link: pubmed
  19. Martínez, A.; Gutiérrez-de-Terán, H.; Brea, J.M.; Raviña, E.; Loza, M.I.; Cadavid, M.I.; Sanz, F.; Vidal, B. and Sotelo, E. Synthesis, Adenosine Receptor Binding and 3D-QSAR- of 4-Substituted 2-(2-furyl)-1,2,4-triazolo[1,5-a]quinoxalines. Bioor. Med. Chem. (2008) 16:2103-2113. Link: pubmed
  20. Jardón-Valadez E, Ulloa-Aguirre A, Piñeiro A. Modeling and molecular dynamics simulation of the human gonadotropin-releasing hormone receptor in a lipid bilayer. J Phys Chem B. (2008) 112:10704-10713. Link: pubmed
  21. Gutiérez-de-Terán, H.; Pastor, M.; Centeno, N.B.; Åqvist, J.; Sanz, F. Comparative analysis of putative agonist binding modes in the human A1 adenosine receptor. Chembiochem (2004), 5:841-849 Link: pubmed
  22. Gutiérez-de-Terán, H.; Centeno, N.B.; Pastor, M.; Sanz, F. Novel Approaches for modeling of the A1 adenosine receptor and its agonist binding site. Proteins (2004), 54:705-715 Link: pubmed