Structure-based design of Aurora A & B inhibitors

Journal of Computer-Aided Molecular Design

Volumn 22, Issue 12, 2008, Pages 897-906

  Poulsen, Anders ^a   William, Anthony ^a   Lee, Angeline ^a   Blanchard, Stéphanie ^a   Teo, Eeling ^a   Deng, Weiping ^a   Tu, Noah ^a   Tan, Evelyn ^a   Sun, Eric ^a   Goh, Kay Lin ^a   Ong, Wai Chung ^a   Ng, Chee Pang ^a   Goh, Kee Chuan ^a   Bonday, Zahid ^a  

^a S BIO Pte Ltd   (Singapore)

Author keywords

Aurora kinase; Bioactive conformation; Conformational energy penalty; Docking; Inhibitor; Structure based design; Subtype selectivity

Indexed keywords

AMINO ACIDS; BINDING ENERGY; ENZYMES; STRUCTURAL OPTIMIZATION;

AURORA KINASE; AURORAE; BIOACTIVE CONFORMATION; CONFORMATIONAL ENERGIES; CONFORMATIONAL ENERGY PENALTY; DOCKING; ENERGY PENALTIES; INHIBITOR; STRUCTURE-BASED DESIGNS; SUBTYPE SELECTIVITY;

BINDING SITES;

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

ANIMAL CELL; ARTICLE; BINDING AFFINITY; CHEMICAL MODIFICATION; CONTROLLED STUDY; DRUG BINDING SITE; DRUG CONFORMATION; DRUG DESIGN; DRUG POTENCY; DRUG PROTEIN BINDING; DRUG SELECTIVITY; DRUG STRUCTURE; DRUG SYNTHESIS; ENZYME INHIBITION; ENZYME STRUCTURE; HIGH THROUGHPUT SCREENING; IC 50; INSECT CELL; MOLECULAR DOCKING; NONHUMAN; PRIORITY JOURNAL; PROTEIN DOMAIN; STRUCTURE ACTIVITY RELATION;

EID: 56149115442     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-008-9224-5     Document Type: Article

References (34)

1. Andrews PD, Knatko E, Moore WJ, Swedlow JR (2003) Curr Opin Cell Biol 15:672
2. Bischoff JR, Plowman GD (1999) Trends Cell Biol 9:454
3. Katayama H, Brinkley WR, Sen S (2003) Cancer Metastasis Rev 22:451
4. Fu J, Bian M, Jiang Q, Zhang C (2007) Mol Cancer Res 5:1
5. Nigg EA (2001) Nat Rev Mol Cell Biol 2:21
6. Goto H, Yasui Y, Nigg EA, Inagaki M (2002) Genes Cells 7:11
7. 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
8. Li X, Sakashita G, Matsuzaki H, Sugimoto K, Kimura K, Hanaoka F, Taniguchi H, Furukawa K, Urano T (2004) J Biol Chem 279:47201
9. Yan X, Cao L, Li Q, Wu Y, Zhang H, Saiyin H, Liu X, Zhang X, Shi Q, Yu L (2005) Genes Cells 10:617
10. Giet R, Prigent C (1999) J Cell Sci 112(Pt 21):3591
11. Cheetham GM, Knegtel RM, Coll JT, Renwick SB, Swenson L, Weber P, Lippke JA, Austen DA (2002) J Biol Chem 277:42419
12. Nowakowski J, Cronin McRee DE, Knuth MW, Nelson CG, Pavletich NP, Rogers J, Sang BC, Scheibe DN, Swanson RV, Thompson DA (2002) Structure 10:1659
13. Sen S, Zhou H, White RA (1997) Oncogene 14:2195
14. Ewart-Toland A, Briassouli P, de Koning JP, Mao JH, Yuan J, Chan F, MacCarthy-Morrogh L, Ponder BA, Nagase H, Burn J, Ball S, Almeida M, Linardopoulos S, Balmain A (2003) Nat Genet 34:403
15. Zhou H, Kuang J, Zhong L, Kuo WL, Gray JW, Sahin A, Brinkley BR, Sen S (1998) Nat Genet 20:189
16. Blanchard S, Deng W, Lee A, Poulsen A, Teo EL, Tu NP, William AD (2007) WO 2007/058626. S**BIO Pte Ltd., Singapore
17. Schrödinger (2007) Maestro, LigPrep, MarcoModel, Glide, QikProp and Jaguar are products of Schrödinger LLC, www.schrodinger.com
18. Chang G, Guida WC, Still WC (1989) J Am Chem Soc 111:4379
19. Halgren TA (1999) J Comput Chem 20:720
20. Hasel WH, Hendrickson TF, Still WC (1988) Tetrahedron Comput Method 1:103
21. Still WC, Tempczyk A, Hawley RC, Hendrickson T (1990) J Am Chem Soc 112:6127
22. Sessa F, Mapelli M, Ciferri C, Tarricone C, Areces LB, Schneider TR, Stukenberg PT, Musacchio A (2005) Mol Cell 18:379
23. Bostrom J, Norrby PO, Liljefors T (1998) J Comput Aided Mol Des 12:383
24. Tannor DJ, Marten B, Murphy R, Friesner RA, Sitkoff D, Nicholls A, Honig B, Ringnalda M, Goddard WA (1994) J Am Chem Soc 116:11875
25. Renhowe PA, Shafer CM, McBride C, Silver J, Pecchi S, Machajewski T, McCrea B, Poon D, Thomas T (2003) WO2003/004488. Chiron Corporation, USA
26. Blanchard S, Ethirajulu K, Lee CHA, Nagaraj HKM, Poulsen A, Sun ET, Tan YLE, Teo EL, William AD (2006) WO2007/058628. S*BIO PTE LTD, Singapore
27. Blanchard S, Lee CHA, Nagaraj HKM, Poulsen A, Sun ET, Tan YLE, William AD (2006) WO2007/058627. S*BIO PTE LTD, Singapore
28. Bissantz C, Folkers G, Rognan D (2000) J Med Chem 43:4759
29. Kitchen DB, Decornez H, Furr JR, Bajorath J (2004) Nat Rev Drug Discov 3:935
30. Tame JR (2005) J Comput Aided Mol Des 19:445
31. Wang R, Lu Y, Wang S (2003) J Med Chem 46:2287
32. Friesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, Mainz DT, Repasky MP, Knoll EH, Shelley M, Perry JK, Shaw DE, Francis P, Shenkin PS (2004) J Med Chem 47:1739
33. Friesner RA, Murphy RB, Repasky MP, Frye LL, Greenwood JR, Halgren TA, Sanschagrin PC, Mainz DT (2006) J Med Chem 49:6177
34. Halgren TA, Murphy RB, Friesner RA, Beard HS, Frye LL, Pollard WT, Banks JL (2004) J Med Chem 47:1750