A semiempirical study of acetylcholine hydrolysis catalyzed by Drosophila melanogaster acetylcholinesterase

Bioorganic Chemistry

Volumn 34, Issue 2, 2006, Pages 77-89

  Sant'Anna, Carlos Mauricio R ^a   Dos Santos Viana, Andrea ^a   Do Nascimento Jr , Nailton Monteiro ^a  

^a FEDERAL RURAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

Author keywords

ACh hydrolysis; AChE; Drosophila melanogaster; Mechanism; Semiempirical method

Indexed keywords

ACETYLCHOLINE; ACETYLCHOLINESTERASE; AMINO ACID; DROSOPHILA PROTEIN;

ACYLATION; ARTICLE; CALCULATION; DEACYLATION; DROSOPHILA MELANOGASTER; ENTHALPY; ENZYME ACTIVITY; HYDROGEN BOND; HYDROLYSIS; MODEL; NONHUMAN; PRIORITY JOURNAL; PROTEIN DATA BANK;

ACETYLCHOLINE; ACETYLCHOLINESTERASE; ACYLATION; ANIMALS; DROSOPHILA MELANOGASTER; EMPIRICAL RESEARCH; HYDROLYSIS; MODELS, MOLECULAR;

DROSOPHILA MELANOGASTER; INSECTA; VERTEBRATA;

EID: 33644953802     PISSN: 00452068     EISSN: 10902120     Source Type: Journal    
DOI: 10.1016/j.bioorg.2006.01.002     Document Type: Article

References (46)

1. A. Shani Chemtech 28 1998 30 35
2. http://www.who.int/inf-fs/en/InformationSheet01.pdf, 2003.
3. J.E. Casida, and G.B. Quistad Annu. Rev. Entomol. 43 1998 1 16
4. J.L. Sussman, M. Harel, F. Frolow, C. Oefner, A. Goldman, L. Toker, and I. Silman Science 253 1991 872 879
5. D. Quinn, R. Medhekar, and N. Baker Ester Hydrolysis. In Comprehensive Natural Products Chemistry: Enzymes, Enzyme Mechanisms, Proteins, and Aspects of NO Chemistry 1999 Elsevier Science Oxford
6. M. Harel, D.M. Quinn, H.K. Nair, I. Silman, and J.L. Sussman J. Am. Chem. Soc. 118 1996 2340 2346
7. A. Shafferman, B. Velan, A. Ordentlich, C. Kronman, H. Grosfeld, M. Leitner, Y. Flashner, S. Cohen, D. Barak, and N. Ariel EMBO J. 11 1992 3561 3568
8. A. Ordentlich, D. Barak, C. Kronman, Y. Flashner, M. Leitner, Y. Segall, N. Ariel, S. Cohen, B. Velan, and A. Shafferman J. Biol. Chem. 268 1993 17083 17095
9. A. Ordentlich, D. Barak, C. Kronman, N. Ariel, Y. Segall, B. Velan, and A. Shafferman J. Biol. Chem. 273 1998 19509 19517
10. J. Kua, Y. Zhang, and J.A. McCammon J. Am. Chem. Soc. 124 2002 8260 8267
11. J. Kua, Y. Zhang, A. Eslami, J.R. Butler, and J.A. McCammon Protein Sci. 12 2003 2675 2684
12. Q.M. Wang, H.L. Jiang, J.Z. Chen, K.X. Chen, and R.Y. Ji Int. J. Quantum Chem. 70 1998 515 525
13. Q.M. Wang, H.L. Jiang, K.X. Chen, R.Y. Ji, and Y.J. Ye Int. J. Quantum Chem. 74 1999 315 325
14. M. Fuxreiter, and A. Warshel J. Am. Chem. Soc. 120 1998 183 194
15. P. Vagedes, B. Rabenstein, J. Åqvist, J. Marelius, and E.-W. Knapp J. Am. Chem. Soc. 122 2000 12254 12262
16. I.J. Enyedy, I.M. Kovach, and A. Bencsura Biochem. J. 353 2001 645 653
17. Y. Zhang, J. Kua, and J.A. McCammon J. Am. Chem. Soc. 124 2002 8260 8267
18. Y. Zhang, J. Kua, and J.A. McCammon J. Phys. Chem. B 107 2003 4459 4463
19. H. Tachikawa, M. Igarashi, J. Nishihira, and T. Ishibashi J. Photochem. Photobiol. B 79 2005 11 23
20. T.K. Manojkumar, C. Cui, and K.S. Kim J. Comput. Chem. 26 2005 606 611
21. M. Harel, G. Kryger, T.L. Rosenberry, W.D. Mallender, T. Lewis, R.J. Fletcher, J.M. Guss, I. Silman, and J.L. Sussman Protein Sci. 9 2000 1063 1072
22. W. Harb, M.I. Bernal-Uruchurtu, and M.F. Ruiz-López Theor. Chem. Acc. 112 2004 204 216
23. J.J.P. Stewart J. Mol. Struct. (THEOCHEM) 401 1997 195 205
24. T. Clark J. Mol. Struct. (THEOCHEM) 530 2000 1 10
25. J.J.P. Stewart J. Mol. Mod. 10 2004 155 164
26. T. Bredow, and K. Jug Theor. Chem. Acc. 113 2005 1 14
27. C.M.R. Sant'Anna, V.P. Souza, and D.S. Andrade Int. J. Quantum Chem. 87 2002 311 321
28. R. Sayle Glaxo Wellcome Research and Development 1993 Stevenage Hertfordshire, UK
29. A. Mutero, M. Pralavorio, J.-M. Bride, and D. Fournier Proc. Natl. Acad. Sci. USA 91 1994 5922 5926
30. J. Massouline, J.L. Sussman, B.P. Doctor, H. Soreq, B. Velan, M. Cygler, R. Rotundo, A. Shafferman, I. Silman, and P. Taylor A. Shafferman B. Velan Multidisciplinary Approaches to Cholinesterase Functions 1992 Plenum Publishing Corp New York 285 288
31. J.J.P. Stewart J. Comp. Chem. 10 1989 209 220
32. J.J.P. Stewart, QCPE 455, available from Indiana University Bloomington, USA, 1992.
33. S. Schröder, V. Daggett, and P. Kollman J. Am. Chem. Soc. 113 1991 8922 8925
34. Y.-J. Zheng, and K.M. Merz Jr. J. Comp. Chem. 13 1992 1151 1169
35. M.W. Jurema, and G.C. Shields J. Comp. Chem. 14 1993 89 104
36. T.N. Lively, M.W. Jurema, and G.C. Shields Int. J. Quant. Chem., Quant. Biol. Symp. 21 1994 95 107
37. C.M.R. Sant'Anna, E.J. Barreiro, and R.B. Alencastro J. Mol. Struct. (THEOCHEM) 429 1998 217 227
38. M.J.S. Dewar, and S. Kirschner J. Am. Chem. Soc. 93 1971 4290
39. J. Baker J. Comput. Chem. 7 1986 385 395
40. V. Daggett, S. Schröder, and P. Kollman J. Am. Chem. Soc. 113 1991 8926 8935
41. M. Strajbl, J. Florián, and A. Warshel J. Am. Chem. Soc. 122 2000 5354 5366
42. M.A. Massiah, C. Viragh, P.M. Reddy, I.M. Kovach, J. Johnson, T.L. Rosenberry, and A.S. Mildvan Biochemistry 40 2001 5682 5690
43. Z. Radic, G. Gibney, S. Kawamoto, K. MacPhee-Quigley, C. Bongiorno, and P. Taylor Biochemistry 31 1992 9760 9767
44. T. Szegletes, W.D. Mallender, P.J. Thomas, and T.L. Rosenberry Biochemistry 38 1999 122 133
45. M. Topf, and W.G. Richards J. Am. Chem. Soc. 126 2004 14631 14641
46. A.L. Gnagey, M. Forte, and T.L. Rosenberry J. Biol. Chem. 262 1987 13290 13298