Virtual Screening Against α-Cobratoxin

Journal of Biomolecular Screening

Volumn 14, Issue 9, 2009, Pages 1109-1118

  Utsintong, Maleeruk ^a   Talley, Todd T ^b   Taylor, Palmer W ^b   Olson, Arthur J ^c   Vajragupta, Opa ^a  

^a MAHIDOL UNIVERSITY   (Thailand)

^b UNIVERSITY OF CALIFORNIA SAN DIEGO   (United States)

^c SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

docking; neurotoxin; nicotinic acetylcholine receptor; virtual screening; cobratoxin

Indexed keywords

ACETYLCHOLINE; ALPHA-COBRATOXIN; COBROTOXIN; NICOTINIC RECEPTOR; VENOM ANTISERUM;

ANIMAL; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG DESIGN; DRUG SCREENING; GENETICS; HUMAN; MALE; METABOLISM; MOLECULAR GENETICS; MOUSE; PROTEIN BINDING; PROTEIN CONFORMATION; SNAKE;

ACETYLCHOLINE; ANIMALS; ANTIVENINS; BINDING SITES; COBRA; COBRA NEUROTOXIN PROTEINS; COMPUTER SIMULATION; DRUG DESIGN; DRUG EVALUATION, PRECLINICAL; HUMANS; MALE; MICE; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEIN CONFORMATION; RECEPTORS, NICOTINIC;

EID: 74049129368     PISSN: 10870571     EISSN: None     Source Type: Journal    
DOI: 10.1177/1087057109344617     Document Type: Article

References (28)

1. Raweerith R., Ratanabanangkoon K.: Immunochemical and biochemical comparisons of equine monovalent and polyvalent snake venoms. Toxicon 2005; 45: 369-375.
2. Dong LV, Khoo HE, Quyen LK, Gopalakrishnakone P.: Optimal immunoassay for snake venom detection. Biosensors Bioelectron 2004; 19: 1285-1294.
3. Bernheim A., Lorenzetti E., Licht A., Markwalder K., Schneemann M.: Three cases of severe neurotoxicity after cobra bite (Naja kaouthia). Swiss Med Wkly 2001; 131: 227-228.
4. Chanhome L., Wongtongkam N., Khow O., Pakmanee N., Omari-Satoh T., Sitprija V.: Genus specific neutralization of Bungarus snake venoms by Thai red cross banded krait antivenom. J Nat Toxins 1999; 8: 135-140.
5. Byeon W., Weisblum B.: Affinity adsorbent based on combinatorial phage display peptides that bind α-cobratoxin. J Chromatogr B 2004; 805: 361-363.
6. Ogay Y., Rzhevsky DI, Murashev AN, Tsetlin VI, Utkin YN: Weak neurotoxin from Naja kaouthia cobra venom affects haemodynamic regulation by acting on acetylcholine receptors. Toxicon 2005; 45: 93-99.
7. Doley R., King GF, Mukherjee AK: Differential hydrolysis of erythrocyte and mitochondrial membrane phospholipids by two phospholipase A2 isoenzymes (NK-PLA2-I and NK-PLA2-II) from the venom of the Indian monocled cobra Naja kaouthia. Arch Biochem Biophys 2004; 425: 1-13.
8. Walkinshaw MD, Saenger W., Maelicke A.: Three-dimensional structure of the “long” neurotoxin from cobra venom. Proc Natl Acad Sci USA 1980; 77: 2400-2404.
9. TseTlin V.: Snake venom α-neurotoxins and other ‘three-finger’ proteins. Eur J Biochem 1999; 264: 281-286.
10. Brejc K., van Dijk WJ, Klaassen RV, Schuurmans M., van Der Oost J., Smith AB, et al: Crystal structure of an Ach-binding protein reveals the ligand binding domain of nicotinic receptors. Nature 2001; 411: 269-276.
11. Smit B., Syed NI, Schaap D., van Minnen J., Kits KS, Lodder H., et al: Acetylcholine binding protein (AChBP), a novel glia-derived acetylcholine-receptor-like modulator of cholinergic synaptic transmission. Nature 2001; 411: 261-268.
12. Zeng H., Hawrot E.: NMR-based binding screen and structural analysis of the complex formed between α-cobratoxin and an 18-mer cognate peptide derived from the α1 subunit of the nicotinic acetylcholine receptor from Torpedo californica. J Biol Chem 2002; 277: 37439-37445.
13. Bourne Y., Talley TT, Hansen SB, Taylor P., Marchot P.: Crystal structure of a Cbtx-AChBP complex reveals essential interactions between snake alpha-neurotoxin and nicotinic receptors. EMBO J 2005; 24: 1512-1522.
14. Atassi MZ: Handbook of Natural Toxins. New York: Marcel Dekker, 1991.
15. Celie PH, Klassen RV, van Rossum-Fikkert SE, van Elk R., van Nierop P., Smith AB, et al: 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.
16. Hansen SB, Talley TT, Radic Z., Taylor P.: Structural and ligand recognition characteristics of an acetylcholine-binding protein from Aplysia californica. J Biol Chem 2004; 279: 24197-24202.
17. Waszkowycz B., Perkins TDJ, Sykes RA, Li J.: Large-scale virtual screening for discovering leads in the postgenomic era. IBM Systems J 2001; 40: 360-376.
18. Protein Data Bank: A Resource for Studying Macromolecules. http://www.rcsb.org/pdb/home/home.do
19. Walkinshaw MD, Saenger W., Maelicke A.: Three-dimensional structure of the long neurotoxin from cobra venom. Proc Natl Acad Sci USA 1980;77: 2400-2404.
20. Betzel C., Lange G., Pal GP, Wilson KS, Maelicke A., Saenger W.: The refined crystal structure of α-cobratoxin from N.n. siamensis at 2.4-Ao resolution. J Bio Chem 1991; 266: 21530-21536.
21. Repositories: First Diversity Set Information. http://dtp.nci.nih.gov/branches/dscb/diversity_explanation.html
22. Gasteiger J., Marsili M.: Iterative partial equalization of orbital electronegativity: a rapid access to atomic charges. Tetrahedron 1980; 36: 3219-3228.
23. Morris GM, Goodsell DS, Haliday RS, Huey R., Hart WE, Belew RK, et al: Automated docking using a Larmarckian genetic algorithm and empirical binding free energy function. J Comput Chem 1998; 19: 1639-1662.
24. Hopkins AL, Groom CR, Alex A.: Ligand efficiency: a useful metric for lead selection. Drug Discov Today 2004; 9: 430-431.
25. Lipinski CA, Lombardo F., Dominy BW, Feeney PJ: Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Del Rev 1997; 23: 3-25.
26. Morris GM, Huey R., Lindstrom W., Sanner MF, Belew RK, Doodsell DS, et al: AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility. J Comput Chem 2009 Apr 27. [Epub ahead of print]
27. Hibbs RE, Talley TT, 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.
28. Dixon's Q-Test: Detection of a Single Outlier. http://www.chem.uoa.gr/applets/AppletQtest/Text_Qtest2.htm