Homology modeling and flex-ligand docking studies on the guinea pig β2 adrenoceptor: Structural and experimental similarities/differences with the human β2

Journal of Molecular Modeling

Volumn 15, Issue 10, 2009, Pages 1203-1211

  Soriano Ursúa, Marvin A ^a,b   Trujillo Ferrara, José G ^b,c   Correa Basurto, José ^a,b,c  

^a Departamento de Fisiología y Farmacología   (Mexico)

^b Departamento de Bioquímica   (Mexico)

^c INSTITUTO POLITÉCNICO NACIONAL   (Mexico)

Author keywords

2 adrenergic receptor ligands; Docking; Drug development; Guinea pig; Homology modeling

Indexed keywords

3 ISOPROPYLAMINO 1 (7 METHYL 4 INDANYLOXY) 2 BUTANOL; ADRENALIN; ALPRENOLOL; ATENOLOL; BETA 2 ADRENERGIC RECEPTOR; BETA 2 ADRENERGIC RECEPTOR STIMULATING AGENT; BRAEA; CARAZOLOL; CARMOTEROL; CARVEDILOL; FORMOTEROL; NORADRENALIN; PINDOLOL; PROPRANOLOL; RITODRINE; SALBUTAMOL; SALMETEROL; UNCLASSIFIED DRUG;

AMINO ACID SEQUENCE; ARTICLE; BINDING SITE; COMPUTER MODEL; COMPUTER PROGRAM; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG RECEPTOR BINDING; ENANTIOMER; EXPERIMENTAL STUDY; GUINEA PIG; HUMAN VERSUS ANIMAL COMPARISON; IN VITRO STUDY; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR MODEL; PRIORITY JOURNAL; PROCESS OPTIMIZATION; PROTEIN STRUCTURE; SEQUENCE HOMOLOGY; STRUCTURAL HOMOLOGY; THEORETICAL MODEL; THREE DIMENSIONAL IMAGING;

ANIMALS; DRUG DESIGN; GUINEA PIGS; HUMANS; LIGANDS; LUNG DISEASES; MODELS, MOLECULAR; PROTEIN BINDING; RECEPTORS, ADRENERGIC, BETA-2;

CAVIA;

EID: 68949168783     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0480-7     Document Type: Article

References (34)

1. Taira CA, Carranza A, Mayer M, Di Verniero C, Opezzo JA, Höcht C (2008) Therapeutic implications of Beta-adrenergic receptor pharmacodynamic properties. Curr Clin Pharmacol 3:174-184
2. Topiol S, Sabio M (2008) Use of the X-ray structure of the Beta2-adrenergic receptor for drug discovery. Bioorg Med Chem Lett 18:1598-1602
3. Canning BJ, Wright JL (2008) Animal models of asthma and chronic obstructive pulmonary disease. Pulm Pharmacol Ther 21:695
4. Canning BJ (2003) Modeling asthma and COPD in animals: A pointless exercise? Curr Opin Pharmacol 3:244-250
5. Oostendorp J, Meurs H, Adriaan Nelemans S, Zaagsma J, Kauffman HF, Postma DS (2002) Cloning, pharmacological characterization, and polymorphism screening of the guinea pig beta(2)- adrenoceptor. Eur J Pharmacol 457:1-10
6. Matera MG, Curradi G, Cazzola M (2008) Long-acting beta(2) agonists in asthma and allergic rhinitis. Expert Opin Pharmacother 9:1531-1539
7. Mansfield LE (2008) The future of the long-acting beta-adrenergic bronchodilators in the treatment of asthma. Allergy Asthma Proc 29:103-108
8. Barbato E, Wijns W, De Bruyne B, Mascia G, Piscione F (2005) Current concepts of the physiopathology of coronary beta-adrenergic receptors, and their clinical applications. Recenti Prog Med 96:411-415
9. Rasmussen SG, Choi HJ, Rosenbaum DM, Kobilka TS, Thian FS, Edwards PC, Burghammer M, Ratnala VR, Sanishvili R, Fischetti RF, Schertler GF, Weis WI, Kobilka BK (2007) Crystal structure of the human beta2 adrenergic G-protein-coupled receptor. Nature 450:383-387
10. Cherezov V, Rosenbaum DM, Hanson MA, Rasmussen SG, Thian FS, Kobilka TS, Choi HJ, Kuhn P, Weis WI, Kobilka BK, Stevens RC (2007) High-resolution crystal structure of an engineered human beta2-adrenergic G protein-coupled receptor. Science 318:1258-1265
11. Hanson MA, Cherezov V, Griffith MT, Roth CB, Jaakola VP, Chien EY, Velasquez J, Kuhn P, Stevens RC (2008) A specific cholesterol binding site is established by the 2.8 A structure of the human beta2-adrenergic receptor. Structure 16(6):897-905
12. De Graaf C, Rognan D (2008) Selective structure-based virtual screening for full and partial agonist of the β2 adrenergic receptor. J Med Chem 51:4978-4985
13. Hausch F (2008) Betablockers at work: The crystal structure of the beta2-adrenergic receptor. Angew Chem Int Ed Engl 47:3314-3316
14. Rosenbaum DM, Cherezov V, Hanson MA, Rasmussen SG, Thian FS, Kobilka TS, Choi HJ, Yao XJ, Weis WI, Stevens RC, Kobilka BK (2007) GPCR engineering yields high-resolution structural insights into beta2-adrenergic receptor function. Science 318:1266-1273
15. Schwede T, Kopp J, Guex N, Peitsch MC (2003) SWISS-MODEL: An automated protein homology-modeling server. Nucleic Acids Res 31:3381-3385
16. Guex N, Peitsch MC (1997) Swiss Model and the Swiss-PdbViewer: An environment for comparative protein modeling. Electrophoresis 18:2714-2723
17. Phillips JC, Braun R, Wang W, Gumbart J, Tajkhorshid E, Villa E, Chipot C, Skeel RD, Kalé L, Schulten K (2005) Scalable molecular dynamics with NAMD. J Comput Chem 26:1781-1802
18. Humphrey W, Dalke A, Schulten K (1996) VMD: Visual molecular dynamics. J Mol Graph 14:33-38
19. Zhang Y, Skolnick J (2004) Scoring function for automated assessment of protein structure template quality. Proteins 57:702-710
20. Patil PN, Li C, Kumari V, Hieble JP (2008) Analysis of efficacy of chiral adrenergic agonists. Chirality 20:529-43
21. Frisch MJ, Trucks JW, Schlegel HB, Scuseria GE, Robb MA et al (1998) GAUSSIAN 98, Revision A.9, Gaussian, Inc, Pittsburgh, PA
22. Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJ (1998) Automated docking using a Lamarckian genetic algorithm and empirical binding free energy function. J Comp Chem 19:1639-1662
23. Soriano-Ursúa MA, Valencia-Hernández I, Arellano-Mendoza MG, Correa-Basurto J, Trujillo-Ferrara JG (in press) Synthesis, pharmacological and in silico evaluation of 1-(4-di-hydroxy-3,5-dioxa- 4-borabicyclo[4.4.0]deca-7,9,11-trien-9-yl)-2-(tert-butyl-amino)ethanol, a compound designed to act as a β2 adrenoceptor agonist. Eur J Med Chem doi: 10.1016/j.ejmech.2008.12.016
24. Canning BJ, Chou Y (2008) Using guinea pigs in studies relevant to asthma and COPD. Pulm Pharmacol Ther 21:702-20
25. Tanaka Y, Yamashita Y, Horinouchi T, Koike K (2005) Adrenaline produces the relaxation of guinea-pig airway smooth muscle primarily through the mediation of beta(2)-adrenoceptors. J Smooth Muscle Res 41:153-61
26. Bianchetti A, Manara L (1990) In vitro inhibition of intestinal motility by phenylethanolaminotetralines: Evidence of atypical beta-adrenoceptors in rat colon. Br J Pharmacol 100:831-839
27. Carswell H, Nahorski SR (1983) Beta-adrenoceptor heterogeneity in guinea-pig airways: Comparison of functional and receptor labelling studies. Br J Pharmacol 79:965-971
28. Kikkawa H, Naito K, Ikezawa K (1991) Tracheal relaxing effects and beta 2-selectivity of TA-2005, a newly developed bronchodilating agent, in isolated guinea pig tissues. Jpn J Pharmacol 57:175-185
29. Tanaka Y, Yamashita Y, Michikawa H, Horinouchi T, Koike K (2007) Pharmacological characterization of the beta-adrenoceptor that mediates the relaxant response to noradrenaline in guinea-pig tracheal smooth muscle. Naunyn Schmiedebergs Arch Pharmacol 375:51-64
30. Nichols AJ, Sulpizio AC, Ashton DJ, Hieble JP, Ruffolo RR Jr (1989) In vitro pharmacologic profile of the novel beta-adrenoceptor antagonist and vasodilator, carvedilol. Pharmacology 39:327-36
31. Dougall IG, Harper D, Jackson DM, Leff P (1991) Estimation of the efficacy and affinity of the beta 2-adrenoceptor agonist salmeterol in guinea-pig trachea. Br J Pharmacol 104:1057-1061
32. Whisstock JC, Lesk AM (2003) Prediction of protein function from protein sequence and structure. Q Rev Biophys 36:307-40
33. Kobilka BK (2007) G Protein Coupled Receptor Structure and Activation. Biochim Biophys Acta 1768:794-807
34. Deeb O, Hemmateenejad B (2007) ANN-QSAR model of drug-binding to human serum albumin. Chem Biol Drug Des 70:19-29