Structure-activity study of thiazides by magnetic resonance methods (NQR, NMR, EPR) and DFT calculations

Journal of Molecular Graphics and Modelling

Volumn 23, Issue 4, 2005, Pages 329-337

  Latosinska J N ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

DFT; EPR; NMR; NQR; Structure activity; Thiazides

Indexed keywords

ANISOTROPY; CARRIER CONCENTRATION; ELECTRONIC STRUCTURE; MOLECULES; PARAMAGNETIC RESONANCE; POLARIZATION; PROBABILITY DENSITY FUNCTION;

CHEMICAL SHIFT ANISOTROPY (CSA); COUPLING CONSTANTS; NUCLEAR QUADRUPOLE RESONANCE (NQR); THIAZIDES;

NUCLEAR MAGNETIC RESONANCE;

ALTHIZIDE; CHLOROTHIAZIDE; HYDROCHLOROTHIAZIDE; THIAZIDE DIURETIC AGENT; TRICHLORMETHIAZIDE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ANALYTIC METHOD; ANISOTROPY; ARTICLE; DENSITY FUNCTIONAL THEORY; DRUG ACTIVITY; DRUG STRUCTURE; ELECTRON SPIN RESONANCE; NUCLEAR MAGNETIC RESONANCE; NUCLEAR QUADRUPOLE RESONANCE; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; QUANTUM CHEMISTRY; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS;

BENZOTHIADIAZINES; ELECTRON SPIN RESONANCE SPECTROSCOPY; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR STRUCTURE; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 12844279937     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2004.11.001     Document Type: Article

References (53)

1. F.C. Novello, S.C. Bell, E.L.A. Abrams, C. Ziegler, and J.M. Sprague J. Org. Chem. 25 1960 970
2. E.J. Cragoe Diuretics, Chemistry and Pharmacology and Medicine 1985 Wiley New York
3. L. Pawelczyk Chemistry of Drugs 1987 PWN Warszawa
4. J. Feely New Drugs 1995 PWN Warszawa
5. A. Kleeman, J. Engel, B. Kutscher, and D. Reichert Pharmaceutical Substances, Synthesis, Patents, Applications 1995 Thieme Stuttgart, New York
6. D.B. Mount, E. Delpire, G. Gamba, A.E. Hall, E. Poch, R.S. Hoover, and S.C. Hebert J. Exp. Biol. 201 1998 2091
7. N. Obermuller, P. Bernstein, H. Velasquez, R. Reilly, D. Moser, D.H. Ellison, and S. Bachman Am. J. Physiol. 269 1995 900
8. I. Puscas, M. Coltau, M. Bacain, R. Pasca, and G. Domuta Res. Commun. Mol. Pathol. Pharmacol. 213 1999 105
9. A. Sebastian Am. J. Med. 429 2000 109
10. A. Sebastian Harv. Heart Lett. 6 2001 11
11. R.K. Stoelting Antihypertensive Drugs: Pharmacology and Physiology in Anesthetic Practice vol. 302 1999 Lippincott-Raven Publishers
12. H.K. Kamel Ann. Intern. Med. 136 2002 252
13. A.Z. LaCroix, S.M. Ott, L. Ichikawa, D. Scholes, and W.E. Barlow Ann. Intern. Med. 133 2000 516
14. J.N. Latosińska Magn. Reson. Chem. 41 2003 395
15. J.N. Latosińska J. Mol. Struct. 646 2003 211
16. J.N. Latosińska Int. J. Quant. Chem. 91 2003 339
17. J.N. Latosińska Int. J. Quant. Chem. 91 2003 284
18. J.N. Latosińska, J. Kasprzak, and R. Utrecht Appl. Magn. Reson. 23 2002 193
19. J.N. Latosińska, and J. Pietrzak Appl. Magn. Reson. 26 2004 42
20. J.N. Latosińska, M. Latosińska, R. Utrecht, S. Mielcarek, and J. Pietrzak J. Mol. Struct. 694 2004 211
21. Gaussian 98, Revision A.9, M.J. Frisch et al. Gaussian, Inc. Pittsburgh PA, 1998.
22. D. Becke Phys. Rev. A 38 1988 3098
23. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
24. A.D. Becke J. Chem. Phys. 98 1993 1372
25. L. Dupont, and O. Dideberg Acta Crystallogr. Sect. B 28 1972 2340
26. A.D. Becke J. Chem. Phys. 104 1996 1040
27. J.E. Carpenter, and F. Weinhold J. Mol. Struct. (Theochem.) 169 1988 41
28. J.P. Foster, and F. Weinhold J. Am. Chem. Soc. 102 1980 7211
29. A.E. Reed, and F. Weinhold J. Chem. Phys. 78 1983 4066
30. R.F.W. Bader Atoms in Molecules-A Quantum Theory 1990 Oxford University Press Oxford
31. M.J. Potrzebowski, S. Kaźmierski, M. Michalska, S. Olejniczak, W. Ciesielski, and L. Latanowicz J. Mol. Struct. 597 2001 7
32. W.B. Smith Magn. Reson. Chem. 37 1999 107
33. M.G. Malkin, O.L. Malkina, M.E. Casida, and D.R. Salahub J. Am. Chem. Soc. 116 1994 5898
34. J.R. Cheesman, G.W. Trucks, T.A. Keith, and M.J. Frisch J. Chem. Phys. 104 1996 5497
35. J.E. Peralta, R.H. Contreras, O.E. Taurian, F.S. Ortiz, D.G. De Kowalewski, and V.J. Kowalewski Magn. Reson. Chem. 37 1999 31
36. J.N. Latosińska Magn. Reson. Chem. 38 2000 192 196
37. J.N. Latosińska, and J. Koput Phys. Chem. Chem. Phys. 2 2000 145
38. J.N. Latosinska, M. Latosińska, and J. Koput J. Mol. Struct. 648 2003 9
39. J. Kracmar, and M. Lastovkova Pharmazie 25 1970 464
40. J.N. Latosińska, A. Maciejewski, J. Pietrzak (unpublished results).
41. Y. Saito Can. J. Chem. 43 1965 2530
42. J.G. Topliss, and M.D. Yudis J. Med. Chem. 15 1972 394
43. A. Berthod, S. Carda-Broch, and M.C. Garcia-Alvarez-Coque Anal. Chem. 71 1999 879 888
44. Y. Shinagawa, and Y. Shinagawa Int. J. Quantum Chem.: Quantum Biol. Symp. 1 1974 169 178
45. A. Wohl Mol. Pharm. 6 1970 189
46. A. Wohl Mol. Pharm. 6 1970 195
47. K.H. Beyer, and J.E. Baer Pharm. Rev. 517 1960
48. Y. Orita, A. Ando, S. Yamabe, T. Nakanishi, Y. Arakawa, and H. Abe Arzneim. Forsch. Drug Res. 33 1983 688
49. J.G. Topliss, and M.D. Yudis J. Med. Chem. 15 1972 394
50. H. Chang, and T. Fujita Am. J. Physiol. 276 1999
51. H. Chang, and T. Fujita Renal Physiol. 45 1999 952
52. CeLLML-Examples and models, Princeton, New Jersey, Auckland, 2003.
53. J.N. Latosińska Chem. Phys. Lett. 398 2004 324