A nimesulide derivative with potential anti-inflammatory activity: Synthesis, X-ray powder structure analysis and DFT study

Journal of Molecular Structure

Volumn 975, Issue 1-3, 2010, Pages 40-46

  Bhattacharya, Abir ^a   Kankanala, Kavitha ^b,c   Pal, Sarbani ^c   Mukherjee, Alok K ^a  

^a JADAVPUR UNIVERSITY   (India)

^b JAWAHARLAL NEHRU TECHNOLOGICAL UNIVERSITY   (India)

^c MNR Degree and PG College   (India)

Author keywords

Ab initio structure solution; Anti inflammatory activity; DFT calculation; HOMO LUMO; Powder XRD; Supramolecular structure

Indexed keywords

AB INITIO; ANTI-INFLAMMATORY ACTIVITY; DFT CALCULATION; POWDER XRD; STRUCTURE SOLUTIONS; SUPRAMOLECULAR STRUCTURE;

COMPLEXATION; ELECTRONIC STRUCTURE; GLOBAL OPTIMIZATION; HYDROGEN BONDS; OPTIMIZATION; REACTION KINETICS; RIETVELD METHOD; SUPRAMOLECULAR CHEMISTRY; X RAY POWDER DIFFRACTION; X RAYS;

CRYSTAL STRUCTURE;

RATTUS;

EID: 77953561682     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.03.075     Document Type: Article

References (37)

1. Cullen L., Kelly L., Konnor S.O., and Fitzgerald D.J. J. Pharmacol. Exp. Ther. 287 (1998) 578
2. Bennet A. Rheumatology. 38 Suppl. 1 (1999) 1
3. Michaux C., Charlier C., Julémont F., Leval X.de., Dogné J.-M., Pirotte B., and Durant F. Eur. J. Med. Chem. 40 (2005) 1316
4. Inaba T., Tanaka K., Takeno R., Nagaki H., Yoshida C., and Takano S. Chem. Pharm. Bull. 48 (2000) 131
5. Guay D., Li C.S., and Ouimet N. Chem. Abstract 125 (1996) 221839
6. García-Nieto R., Pérez C., and Gago F. J. Comp.-Aided Mol. Des. 14 (2000) 147
7. Kurumbail R.G., Stevens A.M., Gierse J.K., McDonald J.J., Stegeman R.A., Pak J.Y., Gildehaus D., Miyashiro J.M., Penning T.D., Seibert K., Isakson P.C., and Stailings W.C. Nature. 384 (1996) 644
8. Harris K.D.M., Tremayne M., and Kariuki B.M. Angew. Chem. Int. Ed. 40 (2001) 1626
9. W.I.F. David, K. Shankland, L.B. McCusker, C. Baerlocher (Eds.), Structure Determination from Powder Diffraction Data, OUP/IUCr, 2002.
10. Pagola S., Stephens P.W., Bohle D.S., Kosar A.D., and Madsen S.K. Nature. 404 (2000) 307
11. Nowell H., Attfield J.P., Cole J.C., Cox P.J., Shankland K., Maginn S.J., and Motherwell W.D.S. New J. Chem. 26 (2002) 469
12. Harris K.D.M. Mater. Manuf. Process. 24 (2009) 293
13. David W.I.F., and Shankland K. Acta Cryst. A 64 (2008) 52
14. Chattopadhyay B., Basu S., Chakraborty P., Choudhuri S.K., Mukherjee A.K., and Mukherjee M. J. Mol. Struct. 932 (2009) 90
15. P.J.M. van Laarhoven, E.H.L. Aarts, Simulated Annealing: Theory and Applications, D. Riedel Publishing, Holland, 1987.
16. Rietveld H.M. Acta Cryst. 22 (1967) 151
17. Rietveld H.M. J Appl. Cryst. 2 (1969) 65
18. K. Kankanala, V.R. Reddy, K. Mukkanti, S. pal, J. Brazil Chem. Soc. 21, in press.
19. Altomare A., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Rizzi R., and Werner E. J. Appl. Cryst. 33 (2000) 1180
20. Altomare A., Caliandro R., Camalli M., Cuocci C., da Sliva I., Giacovazzo C., Moliterni A.G.G., and Rizzi R. J. Appl. Cryst. 37 (2004) 1025
21. Le Bail A., Duroy H., and Fourquet J.L. Mater. Res. Bull. 23 (1988) 447
22. Hall M.M., Veeraraghavan V.G., Rubin H., and Winchell P.G. J. Appl. Cryst. 10 (1977) 66
23. Nicolin V.F., and Cerny R. J. Appl. Cryst. 35 (2002) 734
24. J.J.P. Stewart, MOPAC Version 5.0. A General Purpose Molecular Orbital Package, QCEP, 455.
25. A.C. Larson, R.B.V. Dreele, General Structure Analysis System (GSAS). Los Alamos National laboratory Report, LA-UR 86-748G, 1994.
26. Delley B. J. Chem. Phys. 92 (1990) 508
27. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
28. Becke A.D. Phys. Rev. A 38 (1988) 3098
29. Lee A.C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
30. Winter C.A., Risley E.A., and Silber R.H. J. Pharm. Exp. Ther. 162 (1968) 196
31. Dupont L. Acta Cryst. C 51 (1995) 507
32. Michaux C., Charlier C., Julémont F., Dogné J.-M., Leval X.de., Norberg B., Pirotte B., and Durant F. Acta Cryst. C. 58 (2002) 88
33. Smith-Verdier P., Garcia-Blanco S., and Florencio F. Acta Cryst. B. 32 (1976) 2006
34. Szabo M., Ban D., Rat C., Silvestru A., Drake J.E., Hursthouse M.B., and Light M.E. Inorg. Chem. Acta 357 (2004) 3595
35. Gowda B.T., Forob S., and Fuess H. Acta Cryst. E 63 (2007) o2570
36. Kim K.H., Han Y.K., and Jung J. Theor. Chem. Acc. 113 (2005) 233
37. Aihara J. J. Phys. Chem. A 103 (1999) 7487