Theoretical analysis of intermolecular interactions of selected residues of triosephosphate isomerase from Trypanosoma cruzi with its inhibitor 3-(2-benzothiazolylthio)-1-propanesulfonic acid

Physical Chemistry Chemical Physics

Volumn 12, Issue 9, 2010, Pages 2067-2074

  Chávez Calvillo, Rodrigo ^a   Costas, Miguel ^a   Hernández Trujillo, Jesús ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

3 (2 BENZOTHIAZOLYLTHIO) 1 PROPANESULFONIC ACID; 3-(2-BENZOTHIAZOLYLTHIO)-1-PROPANESULFONIC ACID; ALKANESULFONIC ACID; BENZOTHIAZOLE DERIVATIVE; ENZYME INHIBITOR; TRIOSEPHOSPHATE ISOMERASE;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ENZYMOLOGY; METABOLISM; PROTEIN BINDING; PROTEIN TERTIARY STRUCTURE; STATIC ELECTRICITY; THERMODYNAMICS; TRYPANOSOMA CRUZI;

ALKANESULFONIC ACIDS; BENZOTHIAZOLES; BINDING SITES; ENZYME INHIBITORS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; STATIC ELECTRICITY; THERMODYNAMICS; TRIOSE-PHOSPHATE ISOMERASE; TRYPANOSOMA CRUZI;

EID: 77149137688     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b918104k     Document Type: Article

References (48)

1. E. A. Meyer R. K. Castellano F. Diederich Angew. Chem., Int. Ed. 2003 42 1210 1250
2. S. C. Blacklow R. T. Raines W. A. Lim P. D. Zamore J. R. Knowles Biochemistry 1988 27 1158 1165
3. A. Téllez-Valencia S. Ávila-Ríos R. Pérez-Montfort A. Rodríguez-Romero M. Tuena de Gómez-Puyou F. López-Calahorra A. Gómez-Puyou Biochem. Biophys. Res. Commun. 2002 295 958 963
4. V. Olivares-Illana R. Pérez-Montfort F. López-Calahorra M. Costas A. Rodríguez-Romero M. T. d- Gómez-Puyou A. G. Puyou Biochemistry 2006 45 2556 2560
5. A. Tellez-Valencia V. Olivares-Illana A. Hernandez-Santoyo R. Perez-Montfort M. Costas A. Rodriguez-Romero F. Lopez-Calahorra M. T. de Gomez-Puyou A. Gomez-Puyou J. Mol. Biol. 2004 341 1355 1365
6. E. Maldonado M. Soriano-Garcia A. Moreno N. Cabrera G. Garza-Ramos M. T. de Gomez-Puyou A. Gomez-Puyou R. Perez-Montfort J. Mol. Biol. 1998 283 193 203
7. E. G. Cox D. W. J. Cruickshank J. A. S. Smith Proc. Roy. Soc. A 1958 247 1 21
8. G. E. Bacon N. A. Curry S. A. Wilson Proc. R. Soc. London, Ser. A 1964 279 98 110
9. J. Hernández-Trujillo M. Costas A. Vela J. Chem. Soc., Faraday Trans. 1993 89 2441
10. S. Perez-Casas J. Hernandez-Trujillo M. Costas J. Phys. Chem. B 2003 107 4167 4174
11. M. I. Cabaco Y. Danten M. Besnard Y. Guissani B. Guillot J. Phys. Chem. B 1998 102 10712 10723
12. S. L. Cockroft C. A. Hunter Chem. Soc. Rev. 2007 36 172 188
13. J. Hernandez-Trujillo F. Colmenares G. Cuevas M. Costas Chem. Phys. Lett. 1997 265 503 507
14. L. M. Espinoza-Fonseca J. G. Trujillo-Ferrara Bioorg. Med. Chem. Lett. 2004 14 3151 3154
15. L. M. Espinoza-Fonseca J. G. Trujillo-Ferrara Biochem. Biophys. Res. Commun. 2005 328 922 928
16. L. M. Espinoza-Fonseca J. G. Trujillo-Ferrara Bioorg. Med. Chem. Lett. 2006 16 6288 6292
17. G. Chalasinski M. M. Szczesniak Chem. Rev. 2000 100 4227 4252
18. S. F. Boys F. Bernardi Mol. Phys. 1970 19 553 566
19. K. S. Kim P. Tarakeshwar J. Y. Lee Chem. Rev. 2000 100 4145 4158
20. K. E. Riley P. Hobza J. Phys. Chem. A 2007 111 8257 8263
21. E. C. Lee D. Kim P. Jurecka P. Tarakeshwar P. Hobza K. S. Kim J. Phys. Chem. A 2007 111 3446 3457
22. S. A. Arnstein C. D. Sherrill Phys. Chem. Chem. Phys. 2008 10 2646 2655
23. A. D. Buckingham, Basic Theory of Intermolecular Forces, in Intermolecular Interactions: From Diatomics to Biopolymers, ed., B. Pullman, John Wiley & Sons, 1978
24. A. J. Stone, Theory of Intermolecular Forces, Oxford University Press, 1996
25. P. W. Fowler A. D. Buckingham Chem. Phys. Lett. 1991 176 11 18
26. B. Jeziorski R. Moszynski K. Szalewicz Chem. Rev. 1994 94 1887 1930
27. R. Podeszwa R. Bukowski K. Szalewicz J. Chem. Theory Comput. 2006 2 400 412
28. A. J. Misquitta R. Podeszwa B. Jeziorski K. Szalewicz J. Chem. Phys. 2005 123 214103
29. E. R. Johnson G. A. DiLabio Chem. Phys. Lett. 2006 419 333 339
30. E. R. Johnson A. D. Becke J. Chem. Phys. 2006 124 174104
31. R. Podeszwa R. Bukowski K. Szalewicz J. Phys. Chem. A 2006 110 10345 10354
32. R. Podeszwa K. Szalewicz Phys. Chem. Chem. Phys. 2008 10 2735 2746
33. M. R. Nyden G. A. Petersson J. Chem. Phys. 1981 75 1843 1862
34. G. A. Petersson A. Bennett T. G. Tensfeldt M. A. Al-Laham W. A. Shirley J. Mantzaris J. Chem. Phys. 1988 89 2193 2218
35. J. P. Perdew K. Burke M. Ernzerhof Phys. Rev. Lett. 1996 77 3865 3868
36. C. Adamo V. Barone J. Chem. Phys. 1999 110 6158 6170
37. D. J. Tozer J. Chem. Phys. 2000 112 3507 3515
38. F. Weigend A. Kohn C. Hattig J. Chem. Phys. 2002 116 3175 3183
39. M. J. Frisch, et al., GAUSSIAN03, Revision E.01, ed. Gaussian, Inc., Wallingford, CT, 2004
40. R. Bukowski, W. Cencek, P. Jankowski, M. Jeziorska, B. Jeziorski, S. A. Kucharski, V. F. Lotrich, A. J. Misquitta, R. Moszy'nski, K. Patkowski, R. Podeszwa, S. Rybak, K. Szalewicz, H. L. Williams, R. J. Wheatley, P. E. S. Wormer and P. S. Żuchowski, SAPT2008: An Ab Initio Program for Many-Body Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies, 2008
41. DALTON, a molecular electronic structure program; Release 2.0 ed., 2005
42. T. A. Keith, AIMALL, (version 08.11.06), http://aim.tkgristmill.com, 2008
43. R. F. W. Bader, Atoms in Molecules: A quantum theory, Oxford University Press, 1990
44. C. Gatti Z. Kristallogr. 2005 220 399 457
45. The Quantum Theory of Atoms in Molecules. From Solid State to DNA and Drug Design, ed., C. F. Matta, and, R. J. Boyd, Wiley-VCH, Weinheim, 2007
46. R. F. W. Bader J. Phys. Chem. A 1998 102 7314 7323
47. M. A. Spackman P. G. Byrom M. Alfredsson K. Hermansson Acta Crystallogr., Sect. A: Found. Crystallogr. 1999 55 30 47
48. T. K. Ghanty V. N. Staroverov P. R. Koren E. R. Davidson J. Am. Chem. Soc. 2000 122 1210 1214