Docking studies on monoamine oxidase-B inhibitors: Estimation of inhibition constants (Ki) of a series of experimentally tested compounds

Bioorganic and Medicinal Chemistry Letters

Volumn 15, Issue 20, 2005, Pages 4438-4446

  Toprakçí, Mustafa ^a   Yelekçi, Kemal ^a  

^a KADIR HAS UNIVERSITY   (Turkey)

Author keywords

Docking; MAO B inhibitors

Indexed keywords

1,4 DIPHENYL 2 BUTENE; 3 METHYL 8 (4,4,4 TRIFLUOROBUTOXY)INDENO[1,2 C]PYRIDAZIN 5 ONE; 6 HYDROXY N PROPARGYL 1 AMINOINDAN; 8 (3 CHLOROSTYRYL)CAFFEINE; ISATIN; LAZABEMIDE; MONOAMINE OXIDASE B INHIBITOR; N METHYL N (2 PROPYNYL) 1 INDANAMINE; PARGYLINE; RASAGILINE; SELEGILINE; UNCLASSIFIED DRUG;

ALGORITHM; ARTICLE; DRUG PROTEIN BINDING; ENZYME ACTIVE SITE; INHIBITION KINETICS; MOLECULAR DYNAMICS; MOLECULAR MODEL; PHYSICAL CHEMISTRY;

CRYSTALLOGRAPHY, X-RAY; KINETICS; MODELS, MOLECULAR; MONOAMINE OXIDASE; MONOAMINE OXIDASE INHIBITORS;

LAMARCKIA;

EID: 24344445524     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2005.07.043     Document Type: Article

References (32)

1. A.W.J. Bach, N.C. Lan, D.L. Johnson, C.W. Abell, M.E. Bembenek, S.W. Kwan, P.H. Seeburg, and J.C. Shih Proc. Natl. Acad. Sci. U.S.A. 85 1998 4934
2. J. Shih, K. Chen, and M.J. Ridd Annu. Rev. Neurosci. 22 1999 197
3. C. Binda, F. Hubalek, M. Li, Y. Herzig, J. Sterling, D.E. Edmondson, and A. Mattevi J. Med.Chem. 47 2004 1767
4. J.W. Tetrud, and J.M. Langston Science 245 1989 519
5. R.M. Geha, I. Rebrin, K. Chen, and J.C. Shih J. Biol. Chem. 276 2001 9877
6. N. Brunello, S. Langer, J. Perez, and G. Racagani Depression 2 1995 119
7. W. Haefely, W.P. Burkard, A.M. Cesura, R. Kettler, H.P. Lorez, J.R. Martin, J.G. Richards, R. Scherschilicht, and M. Da Prada Psychopharmacology (Berl) 106 Suppl. 1992 S6
8. A.M. Cesura, and A. Pletscher Prog. Drug. Res. 38 1992 171
9. R.P. Mason, E.G. Olmstead Jr., and R.F. Jacob Biochem. Pharmacol. 60 2000 709
10. B.D. Sloley, L.J. Urichuk, P. Morley, J. Durkin, J.J. Shan, P.K. Pang, and R.T. Coutts J. Pharm. Pharmacol. 52 2000 451
11. W.G. Tatton, R.M. Chalmers-Redman, W.Y. Yu, J. Wadia, and N.A. Tatton J. Neural Transm. Suppl. 49 1997 245
12. F. Mana, F. Chimenti, A. Bolasco, D. Secci, B. Bizzarri, O. Befani, P. Turini, B. Mondovi, S. Alcaro, and A. Tafi Bioorg. Med. Chem. Lett. 12 2002 3629
13. C. Binda, P. Newton-Vinson, F. Hubalek, D.E. Edmondson, and A. Mattevi Nat. Struct. Biol. 9 2002 22
14. K. Yelekçi, and R.B. Silverman J. Enzyme Inhibition 13 1998 31
15. S.S. Erdem, and K. Yelekçi J. Mol. Struct. (THEOCHEM) 572 2001 97
16. Morris, G.; Goodsell, D.; Huey, R.; Hart, W.; Halliday, S.; Belew, R.; Olson, A., Autodock 3.0.5 User's Guide, 1998, p. 86. (http://www.scripps.edu/ pub/olson-web/doc/Autodock/ ).
17. http://www.rcsb.org/pdb/:MAO-B(PDBId.1GOS).
18. H.J.C. Berendsen, D. van der Spoel, and R. van Drunen Comp. Phys. Commun. 91 1995 56
19. E. Lindahl, B. Hess, and D. van der Spoel J. Mol. Mod. 7 2001 317
20. Spartan'02, Wavefunction, Inc. Irvine, CA.
21. A. Pedretti, L. Villa, and G. Vistoli J.C.A.M.D. 18 2004 167
22. J. Gasteiger, and M. Marsili Tetrahedron 36 1980 3219
23. G.M. Morris, D.S. Goodsell, R.S. Halliday, R. Huey, W.E. Hart, R.K. Belew, and A.J. Olson J. Comput. Chem. 19 1998 1639
24. R. Sayle, and E.J. Milner-White Trends Biochem. Sci. (TIBS) 20 1995 374
25. J.B. Herbert Trends Biochem. Sci. (TIBS) 25 2000 453 455
26. F. Hubalek, C. Binda, M. Li, Y. Herzig, J. Sterling, M.B.H. Youdim, and D.E. Edmondson J. Med. Chem. 47 2004 1760
27. C.F. Fowler, T.J. Mantle, and K.F. Tipton Biochem. Pharm. 31 1982 3555
28. F. Hubalek, C. Binda, A. Khalil, M. Li, A. Mattevi, N. Castagnoli, and D.E. Edmondson J. Biol. Chem. 16 2005 15761
29. F. Hubalek, C. Binda, M. Li, A. Mattevi, and D.E. Edmondson Acta Crystalogr. Sect. D 59 2003 1874
30. C. Binda, M. Li, F. Hubalek, R. Nadia, D.E. Edmondson, and A. Mattevi Proc. Natl. Acad. Sci. U.S.A. (PANAS) 100 2003 9750
31. F. Ooms, R. Fredrick, F. Durant, J.P. Petzer, N. Castagnoli, C. Van der Schyf, and J. Wouters Bioorg. Med. Chem. Lett. 13 2003 69
32. A.M. Cesura, J. Gottowik, H.W. Lahm, G. Lang, R. Imhof, P. Malherbe, U. Röthlisberger, and M. Da Prada Eur. J. Biochem. 236 1996 996