A correlation study of quinoline derivatives and their pharmaceutical behavior by ab initio calculated NQR parameters

Journal of Computer-Aided Molecular Design

Volumn 18, Issue 3, 2004, Pages 215-220

  Rafiee, Marjan A ^a   Hadipour, Nasser L ^a   Naderi manesh, Hossein ^a  

^a TARBIAT MODARES UNIVERSITY   (Iran)

Author keywords

Ab initio; Antimalarial drugs; EFG; NQR; Quinoline

Indexed keywords

CALCULATIONS;

AB INITIO; ANTIMALARIAL DRUG; CORRELATION STUDIES; ELECTRIC FIELD GRADIENTS; NITROGEN ATOM; NQR; QUINOLINE; QUINOLINE DERIVATIVE; QUINOLINE RINGS; Π-ELECTRON DENSITY;

ELECTRIC FIELDS;

2 AMINOQUINOLINE; 4 AMINOQUINOLINE; CARBON; CATION; HEMATIN; IRON; QUINOLINE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL INTERACTION; COMPUTER PROGRAM; CONTROLLED STUDY; CORRELATION ANALYSIS; DENSITY; DRUG STRUCTURE; ELECTRIC FIELD; ELECTRON; PRIORITY JOURNAL; QUADRUPOLE MASS SPECTROMETRY; THEORY;

EID: 4043114947     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JCAM.0000035201.67977.16     Document Type: Article

References (26)

1. Graybeal, J.D., Molecular Spectroscopy, McGraw-Hill, New York, 1998.
2. Hadipour, N.L., Rafiee, M.A., Javaheri, M. and Mousavi, M.K., Chem. Phys. Lett., 356 (2002) 445.
3. World Health Organization, The World Health Report, 1999.
4. Warhurst, D.C., Biochem. Pharmacol., 30 (1981) 3323.
5. Sugioka, Y., Suzuki, M., Sugioka, K. and Nakano, M.A., FEBS Lett., 223 (1987) 251.
6. Blauer, G., Akkawi, M. and Bauminger, E.R., Biochem. Pharmacol., 46 (1993) 1573.
7. Adams, P.A., Berman, P.A.M., Egan, T.J., Marsh, P.J. and Silver, J.J., Inorg. Biochem., 63 (1996) 69.
8. Egan, T.J., Mini Rev. Med. Chem., 1 (2001) 113.
9. Vippagunta, S.R., Dorn, A., Matile, H., Bhattacharjee, A.K., Karle, J.M., Ellis, W.Y., Ridley, R.G. and Vennerstrom, J.L., J. Med. Chem., 42 (1999) 4630.
10. Egan, T.J., Hunter, R., Kaschula, C.H., Marques, H.M., Misplon, A. and Walden, J., J. Med. Chem., 43 (2000) 283.
11. Egan, T.J., Mavuso, W.W., Ross, D.C. and Marques, H.M., J. Inorg. Biochem., 68 (1997) 137.
12. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A., Stratmann, Jr., R.E., Burant, J.C., Dapprich S., Millam, J.M., Daniels, A.D., Kudlin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G. A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman J.B., Cioslowski, J., Ortiz, J.V., Stefanov, B.B., Liu G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Andres, J.L., Gonzalez, C., Head-Gordon, M., Replogle, E.S. and Pople J.A., Gaussian 98. Gaussian, Inc., Pittsburgh, PA, 1998.
13. Kawakami, J., Miyamoto, R., Kimura, K., Obata, K., Nagaki, M. and Kitahara, H., J. Comput. Chem. Jpn., 2 (2003) 57.
14. Coussan, S., Manca, C., Tanner, C., Bach, A. and Leutwyler, S., J. Chem. Phys., 119 (2003) 3774.
15. Slanina, Z., Hsu, M. and Chow, T.J., J. Chin. Chem. Soc., 50 (2003) 593.
16. Becke, A.D., J. Chem. Phys., 98 (1993) 5648.
17. Lee, C., Yang, W. and Parr, R.G., Phys. Rev. B, 37 (1988) 785.
18. Miehlich, B., Savin, A., Stoll, H. and Preuss, H., Chem. Phys. Lett., 157 (1989) 200.
19. Lucken, E.A.C., Nuclear Quadrupole Coupling Constant. Academic Press, London, 1969.
20. Cohen, M.H. and Reif, F., Solid State Phys., 5 (1975) 321.
21. Hadipour, N.L., Rafiee, M.A. and Javaheri, M., Chem. Phys. Lett., 366 (2002) 578.
22. Pyykko, P., Mol. Phys., 99 (2001) 1617.
23. Chou, A C., Chevli, R. and Fitch, C.D., Biochemistry, 19 (1980) 1543.
24. Egan, T.J., Mavuso, W.W., Ross, D.C. and Marques, H.M., J. Inorg. Biochem., 68 (1997) 137.
25. Sullivan, D.J. Jr., Gluzman, I.Y., Russell, D.G. and Goldberg, D.E., Proc. Natl. Acad. Sci. USA, 93 (1996) 11865.
26. Hunter, C.A. and Sanders, J.K.M., J. Am. Chem. Soc., 112 (1990) 5525.