Probing the structural requirements of A-type Aurora kinase inhibitors using 3D-QSAR and molecular docking analysis

Journal of Molecular Modeling

Volumn 18, Issue 3, 2012, Pages 1107-1122

  Zhang, Hui Xiao ^a   Li, Yan ^b,c   Wang, Xia ^a   Wang, Yong Hua ^a  

^a NORTHWEST A F UNIVERSITY   (China)

^b DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^c DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

3D QSAR; Aurora A; CoMFA; CoMSIA; Inhibitor; Molecular docking

Indexed keywords

AURORA A KINASE INHIBITOR; AURORA KINASE INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPUTER MODEL; DRUG ACTIVITY; DRUG STRUCTURE; ENZYME INHIBITION; IC 50; MOLECULAR DOCKING; MOLECULAR MODEL; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

COMPUTER SIMULATION; HUMANS; MODELS, MOLECULAR; PROTEIN BINDING; PROTEIN KINASE INHIBITORS; PROTEIN-SERINE-THREONINE KINASES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84861177856     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1042-3     Document Type: Article

References (47)

1. Fu J, Bian M, Jiang Q, Zhang C (2007) Mol Cancer Res 5:1-10
2. Keen N, Taylor S (2004) Nat Rev Cancer 4:927-936
3. Andrews PD (2005) Oncogene 24:5005-5015
4. Jackson JR, Patrick DR, Dar MM, Huang PS (2007) Nat Rev Cancer 7:107-117
5. Giet R, Petretti C, Prigent C (2005) Trends Cell Biol 15:241-250
6. Glover DM, Leibowitz MH, McLean DA, Parry H (1995) Cell 81:95-105
7. Bischoff JR, Anderson L, Zhu Y, Mossie K, Ng L, Souza B, Schryver B, Flanagan P, Clairvoyant F, Ginther C, Chan CSM, Novotny M, Salomon DJ, Plowman GD (1998) EMBO J 17:3052-3065
8. Pollard JR, Mortimore M (2009) J Med Chem 52:2629-2651
9. Andersen CB, Wan Y, Chang JW, Riggs B, Lee C, Liu Y, Sessa F, Villa F, Kwiatkowski N, Suzuki M, Nallan L, Heald R, Musacchio A, Gray NS (2008) ACS Chem Biol 3:180-192
10. Zhou H, Kuang J, Zhong L, Kuo WL, Gray JW, Sahin A, Brinkley BR, Sen S (1998) Nat Genet 20:189-193
11. Dutertre S, Descamps S, Prigent C (2002) Oncogene 21:6175-6183
12. Barr AR, Gergely F (2007) J Cell Sci 120:2987-2996
13. Giet R, Uzbekov R, Cubizolles F, Le Guellec K, Prigent C (1999) J Biol Chem 274:15005-15013
14. Bolanos-Garcia VM (2005) Int J Biochem Cell Biol 37:1572-1577
15. Liu Q, Kaneko S, Yang L, Feldman RI, Nicosia SV, Chen J, Cheng JQ (2004) J Biol Chem 279:52175-52182
16. Nishida N, Nagasaka T, Kashiwagi K, Boland CR, Goel A (2007) Cancer Biol Ther 6:525-533
17. Gritsko TM, Coppola D, Paciga JE, Yang L, Sun M, Shelley SA, Fiorica JV, Nicosia SV, Cheng JQ (2003) Clin Cancer Res 9:1420-1426
18. Li DH, Zhu JJ, Firozi PF, Abbruzzese JL, Evans DB, Cleary K, Friess H, Sen S (2003) Clin Cancer Res 9:991-997
19. Reiter R, Gais P, Jutting U, Steuer-Vogt MK, Pickhard A, Bink K, Rauser S, Lassmann S, Höfler H, Werner M, Walch A (2006) Clin Cancer Res 12:5136-5141
20. Wang X, Zhou YX, Qiao W, Tominaga Y, Ouchi M, Ouchi T, Deng CX (2006) Oncogene 25:7148-7158
21. Ditchfield C, Johnson VL, Tighe A, Ellston R, Haworth C, Johnson T, Mortlock A, Keen N, Taylor SS (2003) J Cell Biol 161:267-280
22. Harrington EA, Bebbington D, Moore J, Rasmussen RK, Ajose- Adeogun AO, Nakayama T, Graham JA, Demur C, Hercend T, Diu-Hercend A, Su M, Golec JMC, Miller KM (2004) Nat Med 10:262-267
23. Hauf S, Cole RW, LaTerra S, Zimmer C, Schnapp G, Walter R, Heckel A, van Meel J, Rieder CL, Peters JM (2003) J Cell Biol 161:281-294
24. Mortlock AA, Foote KM, Heron NM, Jung FH, Pasquet G, Lohmann JJ, Warin N, Renaud F, Savi CD, Roberts NJ, Johnson T, Dousson CB, Hill GB, Perkins D, Hatter G, Wilkinson RW, Wedge SR, Heaton SP, Odedra R, Keen NJ, Crafter C, Brown E, Thompson K, Brightwell S, Khatri L, Brady MC, Kearney S, McKillop D, Rhead S, Parry T, Green S (2007) J Med Chem 50:2213-2224
25. Manfredi MG, Ecsedy JA, Meetze KA, Balani SK, Burenkova O, Chen W, Galvin KM, Hoar KM, Huck JJ, Leroy PJ, Ray ET, Sells TB, Stringer B, Stroud SG, Vos TJ, Weatherhead GS, Wysong DR, Zhang M, Bolen JB, Claiborne CF (2007) Proc Natl Acad Sci USA 104:4106-4111
26. Shimomura T, Hasako S, Nakatsuru Y, Mita T, Ichikawa K, Kodera T, Sakai T, Nambu T, Miyamoto M, Takahashi I, Miki S, Kawanishi N, Ohkubo M, Kotani H, Iwasawa Y (2010) Mol Cancer Ther 9:157-166
27. Bebbington D, Binch H, Charrier JD, Everitt S, Fraysse D, Golec J, Kay D, Knegtel R, Mak C, Mazzei F, Miller A, Mortimore M, O'Donnell M, Patel S, Pierard F, Pinder J, Pollard J, Ramaya S, Robinson D, Rutherford A, Studley J, Westcott J (2009) Bioorg Med Chem Lett 19:3586-3592
28. Coumar MS, Leou JS, Shukla P, Wu JS, Dixit AK, Lin WH, Chang CY, Lien TW, Tan UK, Chen CH, Hsu JT, Chao YS, Wu SY, Hsieh HP (2009) J Med Chem 52:1050-1062
29. Anderson K, Yang J, Koretke K, Nurse K, Calamari A, Kirkpatrick RB, Patrick D, Silva D, Tummino PJ, Copeland RA, Lai Z (2007) Biochemistry 46:10287-10295
30. Cramer RD III, Patterson DE, Bunce JD (1988) J Am Chem Soc 110:5959-5967
31. Klebe G, Abraham U, Mietzner T (1994) J Med Chem 37:4130-4146
32. Wang YH, Li Y, Yang SL, Yang L (2005) J Comput Aided Mol Des 19:137-147
33. Li Y, Wang YH, Yang L, Zhang SW, Liu CH (2006) Internet Electron J Mol Des 5:1-12
34. Xu X, Yang W, Li Y, Wang YH (2010) Expert Opin Drug Discov 5:21-31
35. Li Y, Wang YH, Yang L, Zhang SW, Liu CH, Yang SL (2005) J Mol Struct 733:111-118
36. Ai CZ, Wang YH, Li Y, Li YH, Yang L (2008) QSAR Comb Sci 27:1183-1192
37. Aliagas-Martin I, Burdick D, Corson L, Dotson J, Drummond J, Fields C, Huang OW, Hunsaker T, Kleinheinz T, Krueger E, Liang J, Moffat J, Phillips G, Pulk R, Rawson TE, Ultsch M, Walker L, Wiesmann C, Zhang B, Zhu BY, Cochran AG (2009) J Med Chem 52:3300-3307
38. Howard S, Berdini V, Boulstridge JA, Carr MG, Cross DM, Curry J, Devine LA, Early TR, Fazal L, Gill AL, Heathcote M, Maman S, Matthews JE, McMenamin RL, Navarro EF, O'Brien MA, O'Reilly M, Rees DC, Reule M, Tisi D, Williams G, Vinkovi M, Wyatt PG (2009) J Med Chem 52:379-388
39. Rawson TE Rüth M, Blackwood E, Burdick D, Corson L, Dotson J, Drummond J, Fields C, Georges GJ, Goller B, Halladay J, Hunsaker T, Kleinheinz T, Krell HW, Li J, Liang J, Limberg A, McNutt A, Moffat J, Phillips G, Ran Y, Safina B, Ultsch M, Walker L, Wiesmann C, Zhang B, Zhou A, Zhu BY, Rüger P, Cochran AG (2008) J Med Chem 51:4465-4475
40. Heron NM, Anderson M, Blowers DP, Breed J, Eden JM, Green S, Hill GB, Johnson T, Jung FH, McMiken HH, Mortlock AA, Pannifer AD, Pauptit RA, Pink J, Roberts NJ, Rowsell S (2006) Bioorg Med Chem Lett 16:1320-1323
41. Jung FH, Pasquet G, Lambert-van der Brempt C, Lohmann JJ, Warin N, Renaud F, Germain H, De Savi C, Roberts N, Johnson T, Dousson C, Hill GB, Mortlock AA, Heron N, Wilkinson RW, Wedge SR, Heaton SP, Odedra R, Keen NJ, Green S, Brown E, Thompson K, Brightwell S (2006) J Med Chem 49:955-970
42. Leonard JT, Roy K (2006) QSAR Comb Sci 25:235-251
43. Jain AN (2003) J Med Chem 46:499-511
44. Zhao B, Smallwood A, Yang J, Koretke K, Nurse K, Calamari A, Kirkpatrick RB, Lai Z (2008) Protein Sci 17:1791-1797
45. Tari LW, Hoffman ID, Bensen DC, Hunter MJ, Nix J, Nelson KJ, McRee DE, Swanson RV (2007) Bioorg Med Chem Lett 17:688-691
46. Cheetham GM, Knegtel RM, Coll JT, Renwick SB, Swenson L, Weber P, Lippke JA, Austen DA (2002) J Biol Chem 277:42419-42422
47. Roy PP, Roy K (2008) QSAR Comb Sci 27:302-313