Identification of potent virtual leads to design novel indoleamine 2,3-dioxygenase inhibitors: Pharmacophore modeling and molecular docking studies

European Journal of Medicinal Chemistry

Volumn 45, Issue 9, 2010, Pages 4004-4012

  John, Shalini ^a   Thangapandian, Sundarapandian ^a   Sakkiah, Sugunadevi ^a   Lee, Keun Woo ^a  

^a Gyeongsang National University   (South Korea)

Author keywords

Indoleamine 2,3 dioxygenase; Molecular docking; Pharmacophore hypothesis; Virtual screening

Indexed keywords

INDOLEAMINE 2,3 DIOXYGENASE INHIBITOR;

AMINO ACID SEQUENCE; ARTICLE; DRUG DESIGN; DRUG IDENTIFICATION; DRUG POTENCY; DRUG SCREENING; FILTRATION; HYDROGEN BOND; HYDROPHOBICITY; MOLECULAR DOCKING; PHARMACOPHORE; STRUCTURE ANALYSIS; VALIDATION PROCESS;

DATABASES, FACTUAL; DRUG DESIGN; ENZYME INHIBITORS; INDOLEAMINE-PYRROLE 2,3,-DIOXYGENASE; MODELS, MOLECULAR; PROTEIN CONFORMATION; REPRODUCIBILITY OF RESULTS; USER-COMPUTER INTERFACE;

EID: 77955552801     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2010.05.057     Document Type: Article

References (46)

1. M. Antonio, N. Roberto, B. Daniele, C. Emidio, and P. Roberto Biochim. Biophys. Acta 1774 2007 1058 1068
2. J.P. Ruddick, A.K. Evans, D.J. Nutt, S.L. Lightman, G.A. Rook, and C.A. Lowry Expert Rev. Mol. Med. 8 2006 1 27
3. D.H. Munn, and A.L. Mellor J. Clin. Invest. 117 2007 1147 1154
4. M. Sono, M.P. Roach, E.D. Coulter, and J.H. Dawson Chem. Rev. 96 1996 2841 2887
5. M. Sono, T. Taniguchi, Y. Watanabe, and O. Hayaishi J. Biol. Chem. 255 1980 1339 1345
6. K. Kobayashi, K. Hayashi, and M. Sono J. Biol. Chem. 264 1989 15280 15283
7. N.P. Botting Chem. Soc. Rev. 24 1995 401 412
8. M. Sono, and O. Hayaishi Biochem. Rev. 50 1980 173 181
9. T. Shimizu, S. Nomiyama, F. Hirata, and O. Hayaishi J. Biol. Chem. 253 1978 4700 4706
10. A.L. Mellor, and D.H. Munn Nat. Rev. Immunol. 4 2004 762 774
11. O. Takikawa Biochem. Biophys. Res. Commun. 338 2005 12 19
12. A. Boasso, J.P. Herbeuval, A.W. Hardy, S.A. Anderson, M.J. Dolan, D. Fuchs, and G.M. Shearer Blood 109 2007 3351 3359
13. R. Potula, L. Poluektova, B. Knipe, J. Chrastil, D. Heilman, H. Dou, O. Takikawa, D.H. Munn, H.E. Gendelman, and Y. Persidsky Blood 106 2005 2382 2390
14. G.J. Guillemin, B.J. Brew, C.E. Noonan, O. Takikawa, and K.M. Cullen Neuropathol. Appl. Neurobiol. 31 2005 395 404
15. H. Fujigaki, and K. Saito Int. Congr. Ser. 1304 2007 314 323
16. S. Hiroshi, O. Shun-ichiro, O. Takashi, H. Tomoya, Y. Tadashi, and S. Yoshitsugu PNAS 103 2006 2611 2616
17. T.W. Stone, G.M. Mackay, C.M. Forrest, C.J. Clark, and L.G. Darlington Clin. Chem. Lab. Med. 41 2003 852 859
18. T.W. Stone Prog. Neurobiol. 64 2001 185 218
19. T.W. Stone, and M.N. Perkins Eur. J. Pharmacol. 72 1981 411 412
20. R. Schwarcz, W.O. Whetsell, and R.M. Mangano Science 219 1983 316 318
21. T.W. Stone, and L.G. Darlington Nat. Rev. Drug Discov. 1 2002 609 620
22. C. Hilmas, E.F. Pereira, M. Alkondon, A. Rassoulpour, R. Schwarcz, and E.X. Albuquerque J. Neurosci. 21 2001 7463 7473
23. S.G. Cady, and M. Sono Arch. Biochem. Biophys. 291 1991 326 333
24. A.C. Peterson, M.T. Migawa, M.J. Martin, L.K. Hamaker, K.M. Czerwinski, W. Zhang, R.A. Arend, P.L. Fisette, Y. Ozaki, J.A. Will, R.R. Brown, and J.M. Cook Med. Chem. Res. 3 1994 531 544
25. A. Pereira, E. Vottero, M. Roberge, A.G. Mauk, and R.J. Andersen J. Nat. Prod. 69 2006 1496 1499
26. H.C. Brastianos, E. Vottero, B.O. Patrick, R. Van Soest, T. Matainaho, A.G. Mauk, and R.J. Andersen J. Am. Chem. Soc. 128 2006 16046 16047
27. G. Carr, M.K.W. Chung, A.G. Mauk, and R.J. Andersen J. Med. Chem. 51 2008 2634 2637
28. S. Kumar, W.P. Malachowski, J.B. DuHadaway, J.M. LaLonde, P.J. Carroll, D. Jaller, R. Metz, G.C. Prendergast, and A.J. Muller J. Med. Chem. 51 2008 1706 1718
29. S. Kumar, D. Jaller, B. Patel, J.M. LaLonde, J.B. DuHadaway, W.P. Malachowski, G.C. Prendergast, and A.J. Muller J. Med. Chem. 51 2008 4968 4977
30. A.C. Peterson, A.J. La Loggia, L.K. Hamaker, R.A. Arend, P.L. Fisette, Y. Ozaki, J.A. Will, R.R. Brown, and J.M. Cook Med. Chem. Res. 3 1993 473 482
31. X. Li, W. Yin, P.V.V.S. Sarma, H. Zhou, J. Ma, and J.M. Cook Tetrahedron Lett. 45 2004 8569 8573
32. P. Gaspari, T. Banerjee, W.P. Malachowski, A.J. Muller, G.C. Prendergast, J. DuHadaway, S. Bennett, and A.M. Donovan J. Med. Chem. 49 2006 684 692
33. A.J. Muller, J.B. DuHadaway, P.S. Donover, E. Sutanto-Ward, and G.C. Prendergast Nat. Med. 11 2004 312 319
34. A.J. Muller, W.P. Malachowski, and G.C. Prendergast Expert Opin. Ther. Targets 9 2005 831 849
35. Discovery Studio 2.1 2005 Accelrys, Inc. San Diego, CA
36. C.P. George, P.M. William, J.M. Alexander, B.D. James, Patent US20070105907, 2007.
37. K. Bharatham, N. Bharatham, and K.W. Lee Arch. Pharm. Res. 30 2007 533 542
38. P. Ertl, B. Rohde, and P. Selzer J. Med. Chem. 43 2000 3714 3717
39. R.G. Susnow, and S.L. Dixon J. Chem. Inf. Comput. Sci. 43 2003 1308 1315
40. W.P. Walters, and M.A. Murcko Adv. Drug Deliv. Rev. 54 2002 255 271
41. A. Cheng, and K. Merz J. Med. Chem. 46 2003 3572 3580
42. G. Jones, P. Willett, R.C. Glen, A.R. Leach, and R. Taylor J. Mol. Biol. 267 1997 727 748
43. R. Thomsen, and M.H. Christensen J. Med. Chem. 49 2006 3315 3321
44. A.C. Wallace, R.A. Laskowski, and J.M. Thornton Protein Eng. 8 1995 127 134
45. A.B. Wagner J. Chem. Inf. Model. 46 2006 767 774
46. Y. Wang, E. Bolton, S. Dracheva, K. Karapetyan, B.A. Shoemaker, T.O. Suzek, J. Wang, J. Xiao, J. Zhang, and S.H. Bryant Nucleic Acids Res. 38 2010 D255 D266