Virtual screening against acetylcholine binding protein

Journal of Biomolecular Screening

Volumn 17, Issue 2, 2012, Pages 204-215

  Utsintong, Maleeruk ^a   Rojsanga, Piyanuch ^b   Ho, Kwok Yiu ^c   Talley, Todd T ^c   Olson, Arthur J ^d   Matsumoto, Kinzo ^e   Vajragupta, Opa ^b  

^a UNIVERSITY OF PHAYAO   (Thailand)

^b MAHIDOL UNIVERSITY   (Thailand)

^c UNIVERSITY OF CALIFORNIA SAN DIEGO   (United States)

^d SCRIPPS RESEARCH INSTITUTE   (United States)

^e UNIVERSITY OF TOYAMA   (Japan)

Author keywords

7 acetylcholine binding protein; docking; ligand binding; receptor binding; virtual screening

Indexed keywords

ALPHA7 INTEGRIN; BINDING PROTEIN; EPIBATIDINE; FRESH WATER; NEURONAL CALCIUM SENSOR; NICOTINIC RECEPTOR; SCAFFOLD PROTEIN;

APLYSIA; ARTICLE; CONTROLLED STUDY; CRYSTAL STRUCTURE; DNA BINDING; FLUORESCENCE RESONANCE ENERGY TRANSFER; HUMAN; IN VITRO STUDY; LIGAND BINDING; LYMNAEA; MOLECULAR MECHANICS; MUTANT; NATIONAL HEALTH ORGANIZATION; NONHUMAN; PHARMACOPHORE; PRIORITY JOURNAL; PROTEIN EXPRESSION; SCREENING; SNAIL; X RAY CRYSTALLOGRAPHY; XENOPUS;

ALGORITHMS; ANIMALS; APLYSIA; BINDING SITES; CARRIER PROTEINS; CRYSTALLOGRAPHY, X-RAY; DRUG EVALUATION, PRECLINICAL; FLUORESCENCE RESONANCE ENERGY TRANSFER; HEK293 CELLS; HUMANS; LIGAND-GATED ION CHANNELS; LYMNAEA; OOCYTES; PROTEIN CONFORMATION; RECEPTORS, NICOTINIC; SOFTWARE; XENOPUS;

APLYSIA CALIFORNICA; BASOMMATOPHORA; LYMNAEA STAGNALIS;

EID: 84856300928     PISSN: 10870571     EISSN: 1552454X     Source Type: Journal    
DOI: 10.1177/1087057111421667     Document Type: Article

References (45)

1. Hogg R. C., Raggenbass M., Bertrand D.. Nicotinic Acetylcholine Receptors: From Structure to Brain Function. Rev. Physiol. Biochem. Pharmacol. 2003 ; 147: 1-46
2. Kalamida D., Poulas K., Avramopoulou V., Fostieri E., Lagoumintzis G., Lazaridis K., Sideri A., Zouridakis M., Tzartos S. J.. Muscle and Neuronal Nicotinic Acetylcholine Receptors: Structure, Function and Pathogenicity. FEBS J. 2007 ; 274: 3799-3845 (Pubitemid 47087687)
3. Jensen A. A., Frolund B., Liljefors T., Krogsgaard-Larsen P.. Neuronal Nicotinic Acetylcholine Receptors: Structural Revelations, Target Identifications, and Therapeutic Inspirations. J. Med. Chem. 2005 ; 48: 4705-4745 (Pubitemid 41038456)
4. Paterson D., Nordberg A.. Neuronal Nicotinic Receptors in the Human Brain. Prog. Neurobiol. 2000 ; 61: 75-111 (Pubitemid 30100404)
5. Kempsill F. E. J., Covernton P. J. O., Whiting P. J., Connolly J. G.. Agonist Activation and α-Bungarotoxin Inhibition of Wild Type and Mutant α7nicotinic Acetylcholine Receptors. Eur. J. Pharmacol. 1999 ; 383: 347-359
6. Papke R. L., Papke J. K. P.. Comparative Pharmacology of Rat and Human α7nAChR Conducted with Net Charge Analysis. Br. J. Pharmacol. 2002 ; 137: 49-61 (Pubitemid 34983463)
7. Suto M. J., Zacharias N.. Neuronal Nicotinic Acetylcholine Receptors as Drug Targets. Expert Opin. Ther. Targets. 2004 ; 8: 61-64 (Pubitemid 38489533)
8. Kem W. R.. The Brain α7nicotinic Receptor May Be an Important Therapeutic Target for the Treatment of Alzheimer's Disease: Studies with DMXBA (GTS-21). Behav. Brain Res. 2000 ; 113: 169-181 (Pubitemid 30645554)
9. Galzi J. L., Bertrand D., Devillers-Thiery A., Revah F., Bertrand S., Changeus J. P.. Functional Significance of Aromatic Amino Acids from Three Peptide Loops of the α7neuronal Nicotinic Receptor Site Investigated by Site-Directed Mutagenesis. FEBS Lett. 1991 ; 294: 198-202
10. Lyford L. K., Sproul A. D., Eddins D., Mclaughlin J. T., Rosenberg R. L.. Agonist-Induced Conformational Changes in the Extracellular Domain of α7nicotinic Acetylcholine Receptors. Mol. Pharm. 2003 ; 64: 650-658 (Pubitemid 37048568)
11. Grassi F., Palma E., Tonini R., Amici M., Ballivet M., Eusebi F.. Amyloid β1-42 Peptide Alters the Gating of Human and Mouse a-Bungarotoxin- Sensitive Nicotinic Receptors. J. Physiol. 2003 ; 547: 147-157 (Pubitemid 36285170)
12. Fischer H., Liu D. M., Lee A., Harries J. C., Adams D. J.. Selective Modulation of Neuronal Nicotinic Acetylcholine Receptor Channel Subunits by Go-Protein Subunits. J. Neurosci. 2005 ; 25: 3571-3577
13. Racke K., Matthiesen S.. The Airway Cholinergic System: Physiology and Pharmacology. Pulm. Pharmacol. Ther. 2004 ; 17: 181-198 (Pubitemid 38802977)
14. Kawashima K., Fujii T.. Expression of Non-Neuronal Acetylcholine in Lymphocytes and Its Contribution to the Regulation of Immune Function. Front. Biosci. 2004 ; 9: 2063-2085
15. Arias H. R., Richards V. E., Ng D., Ghafoori M. E., Le V., Mousa S. A.. Role of Non-Neuronal Nicotinic Acetylcholine Receptors in Angiogenesis. Int. J. Biochem. Cell Biol. 2009 ; 41: 1441-1451
16. Paleari L., Catassi A., Ciarlo M., Cavalieri Z., Bruzzo C., Servent D., Cesario A., Chessa L., Cilli M., Piccardi F., et al. Role of alpha7-Nicotinic Acetylcholine Receptor in Human Non-Small Cell Lung Cancer Proliferation. Cell Prolif. 2008 ; 41: 936-959
17. Song P., Sekhon H. S., Jia Y., Keller J. A., Blusztajn J. K., Mark G. P., Spindel E. R.. Acetylcholine Is Synthesized by and Acts as an Autocrine Growth Factor for Small Cell Lung Carcinoma. Cancer Res. 2003 ; 63: 214-221 (Pubitemid 36070442)
18. Paleari L., Sessa F., Catassi A., Servent D., Mourier G., Doria-Miglietta G., Ognio E., Cilli M., Dominioni L., Paolucci M., et al. Inhibition of Non-Neuronal alpha7-Nicotinic Receptor Reduces Tumorigenicity in A549 NSCLC Xenografts. Int. J. Cancer. 2009 ; 125: 199-211
19. Trombino S., Cesario A., Margaritora S., Granone P., Motta G., Falugi C., Russo P.. Alpha7-Nicotinic Acetylcholine Receptors Affect Growth Regulation of Human Mesothelioma Cells: Role of Mitogen-Activated Protein Kinase Pathway. Cancer Res. 2004 ; 64: 135-145 (Pubitemid 38114091)
20. Unwin N.. Refined Structure of the Nicotinic Acetylcholine Receptor at 4 Å Resolution. J. Mol. Biol. 2005 ; 346: 967-989 (Pubitemid 40215523)
21. Dellisanti C., Yao Y., Stroud J., Wang Z. Z., Chen L.. Crystal Structure of the Extracellular Domain of nAChR α1 Bound to α-bungarotoxin at 1.94 Å Resolution. Nat. Neurosci. 2007 ; 10: 953-962 (Pubitemid 47185209)
22. Celie P. H. N., Rossum-Fikkert S. E., Dijk W. J., Brejc K., Smit A. B., Sixma T. K.. Nicotine and Carbamylcholine Binding to Nicotinic Acetylcholine Receptors as Studied in AChBP Crystal Structures. Neuron. 2004 ; 41: 907-914 (Pubitemid 38429734)
23. Hansen S. B., Sulzenbacher G., Huxford T., Marchot P., Taylor P.. Structure of Aplysia AChBP Complexes with Nicotine Agonists and Antagonists Revealed Distinctive Binding Interfaces and Conformations. EMBO J. 2005 ; 24: 3635-3646 (Pubitemid 41509370)
24. Talley T. T., Yalda S., Ho K. Y., Tor Y., Soti F. S., Kem W. R., Taylor P.. Spectroscopic Analysis of Benzylidene Anabesine Complexes with Binding Protein as Models for Ligand-Nicotinic Receptor Interactions. Biochem. 2006 ; 45: 8894-8902 (Pubitemid 44100685)
25. Hibbs R., Radic Z., Taylor P., Johnson D. A.. Influence of Agonists and Antagonists on the Segmental Motion of Residues Near the Agonist Binding Pocket of the Acetylcholine-Binding Protein. J. Biol. Chem. 2006 ; 281: 39708-39718 (Pubitemid 46041930)
26. Brejc K., Dijk W. J., Klaassen R. V., Schuurmans M., van Der Oost J., Smith A. B., Sixma T. K.. Crystal Structure of an Ach-Binding Protein Reveals the Ligand Binding Domain of Nicotinic Receptors. Nature. 2001 ; 411: 269-276 (Pubitemid 32467026)
27. Smit B., Syed N. I., Schaap D., Minnen J., Kits K. S., Lodder H., van Der Schors R. C., Elk R., Sorgedrager B., Brejc K., et al. Acetylcholine Binding Protein (AChBP), a Novel Glia-Derived Acetylcholine-Receptor-Like Modulator of Cholinergic Synaptic Transmission. Nature. 2001 ; 411: 261-268
28. Hansen S. B., Talley T. T., Radic Z., Taylor P.. Structural and Ligand Recognition Characteristics of an Acetylcholine-Binding Protein from. Aplysia californica. J. Biol. Chem. 2004 ; 279: 24197-24202 (Pubitemid 38725280)
29. Celie P. H., Klassen R. V., van Rossum-Fikkert S. E., van Elk R., van Nierop P., Smith A. B., Sixma T. K.. Crystal Structure of Acetylcholine-Binding Protein from Bolinus truncatus Reveals the Conserved Structural Scaffold and Sites of Variation in Nicotinic Acetylcholine Receptors. J. Biol. Chem. 2005 ; 280: 26457-26466 (Pubitemid 41022242)
30. Waszkowycz B., Perkins T. D. J., Sykes R. A., Li J.. Large-Scale Virtual Screening for Discovering Leads in the Postgenomic Era. IBM Systems J. 2001 ; 40: 360-376
31. Gasteiger J., Marsili M.. Iterative Partial Equalization of Orbital Electronegativity: A Rapid Access to Atomic Charges. Tetrahedron. 1980 ; 36: 3219-3228
32. Morris G. M., Goodsell D. S., Haliday R. S., Huey R., Hart W. E., Belew R. K., Olson A. J.. Automated Docking Using a Larmarckian Genetic Algorithm and Empirical Binding Free Energy Function. J. Comput. Chem. 1998 ; 19: 1639-1662 (Pubitemid 128590223)
33. Hopkins A. L., Groom C. R., Alex A.. Ligand Efficiency: A Useful Metric for Lead Selection. Drug Discov. Today. 2004 ; 9: 430-431 (Pubitemid 38510559)
34. Lipinski C. A., Lombardo F., Dominy B. W., Feeney P. J.. Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings. Adv. Drug Del. Rev. 1997 ; 23: 3-25 (Pubitemid 27046991)
35. Hibbs R. E., Talley T. T., Taylor P.. Acrylodan-Conjugated Cysteine Side Chains Reveal Conformational State and Ligand Site Locations of the Acetylcholine-Binding Protein. J. Biol. Chem. 2004 ; 279: 28483-28491 (Pubitemid 38900130)
36. Yamauchi J. G., Nemecz Á., Nguyen Q. T., Muller A., Schroeder L. F., Talley T. T., Lindstrom J., Kleinfeld D., Taylor P.. Characterizing Ligand-Gated Ion Channel Receptors with Genetically Encoded Ca2++ Sensors. PLoS One. 2011 ; 28 (6). e16519
37. Yu R., Craik D. J., Kaas Q.. Blockade of Neuronal α7-nAChR by α-Conotoxin ImI Explained by Computational Scanning and Energy Calculations. PLoS Comput. Biol. 2011 ; 7 (3). e1002011
38. Ulens C., Akdemir A., Jongejan A., van Elk R., Bertrand S., Perrakis A., Leurs R., Smit A. B., Sixma T. K., Bertrand D., et al. Use of Acetylcholine Binding Protein in the Search for Novel alpha7 Nicotinic Receptor Ligands: Insilico Docking, Pharmacological Screening and X-ray Analysis. J. Med. Chem. 2009 ; 52 (8). 2372-2383
39. Kool J., Heus F., de Kloe G., Lingeman H., Smit A. B., Leurs R., Edink E., de Esch I. J., Irth H., Niessen W. M.. High-Resolution Bioactivity Profiling of Mixtures toward the Acetylcholine Binding Protein Using a Nanofractionation Spotter Technology. J. Biomol. Screen. 2011 ;:
40. Dziewczapolski G., Glogowski C. M., Masliah E., Heinemann S. F.. Deletion of the alpha 7 Nicotinic Acetylcholine Receptor Gene Improves Cognitive Deficits and Synaptic Pathology in a Mouse Model of Alzheimer's Disease. J. Neurosci. 2009 ; 29: 8805-8815
41. Puzzo D., Privitera L., Leznik E., Fà M., Staniszewski A., Palmeri A., Arancio O.. Picomolar Amyloid-Beta Positively Modulates Synaptic Plasticity and Memory in Hippocampus. J Neurosci. 2008 ; 28: 14537-14545
42. Nagele R. G., D'Andrea M. R., Anderson W. J., Wang H. Y.. Intracellular Accumulation of Beta-Amyloid(1-42) in Neurons Is Facilitated by the alpha 7 Nicotinic Acetylcholine Receptor in Alzheimer's Disease. Neuroscience. 2002 ; 10: 199-211 (Pubitemid 34214939)
43. Malysz J., Anderson D. J., Grønlien J. H., Ji J., Bunnelle W. H., Håkerud M., Thorin-Hagene K., Ween H., Helfrich R., Hu M., et al. In Vitro Pharmacological Characterization of a Novel Selective alpha7 Neuronal Nicotinic Acetylcholine Receptor Agonist ABT-107. J. Pharmacol. Exp. Ther. 2010 ; 334 (3). 863-874
44. Wallace T. L., Callahan P. M., Tehim A., Bertrand D., Tombaugh G., Wang S., Xie W., Rowe W. B., Ong V., Graham E., et al. RG3487, a Novel Nicotinic α7 Receptor Partial Agonist, Improves Cognition and Sensorimotor Gating in Rodents. J Pharmacol Exp Ther. 2011 ; 336 (1). 242-253
45. Vicens P., Ribes D., Torrente M., Domingo J. L.. Behavioral Effects of PNU-282987, an alpha7 Nicotinic Receptor Agonist, in Mice. Behav. Brain Res. 2011 ; 216: 41-48