3D QSAR studies of inhibitors of cholesterol ester transfer protein (CETP) by CoMFA, CoMSIA and GFA methodologies

Medicinal Chemistry Research

Volumn 13, Issue 8-9, 2004, Pages 590-604

  Kelkar, Mandar A ^a   Pednekar, Deepa V ^a   Pimple, Surekha R ^a   Akamanchi, Krishnacharya G ^a  

^a INSTITUTE OF CHEMICAL TECHNOLOGY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

2 PROPANOL; CHOLESTEROL ESTER TRANSFER PROTEIN; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 2 CHLOROPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 2,3 DICHLOROPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3 ETHYL 5 METHYLPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3 ETHYLPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3 FLUOROPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3 ISOPROPYLPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3 METHOXYPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3 METHYL 4 ISOPROPYLPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3 METHYLPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3 N,N, DIMETHYLAMINOPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3 PHENONXYPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3 TERT BUTYLPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3 TRIFLUOROMETHOXYPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3 TRIFLUOROMETHYLPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3,4 DIMETHYLPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 3,5 DIFLUOROPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 4 AMINOPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 4 BENZYLPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 4 CHLORO 3 ETHYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 4 CHLORO 3 METHYLPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 4 CHLOROPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 4 FLUORO 3 METHYLPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 4 FLUOROPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 4 METHYLPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 4 N PROPYLPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 4 PROPOXYPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; N [3 (1,1,2,2 TETRAFLUOROETHROXY)BENZYL N 4 TRIFLUOROMETHOXYPHENYL] TRIFLUORO 3 AMINO 2 PROPANOL; UNCLASSIFIED DRUG; UNINDEXED DRUG;

BIOLOGICAL ACTIVITY; CHOLESTEROL TRANSPORT; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; CONFERENCE PAPER; DRUG ACTIVITY; DRUG CONFORMATION; DRUG STRUCTURE; GENETIC FUNCTION APPROXIMATION; HYDROGEN BOND; HYDROPHOBICITY; PHYSICAL CHEMISTRY; PREDICTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 22644437388     PISSN: 10542523     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00044-004-0104-9     Document Type: Conference Paper

References (16)

1. Huang, Z.; Inazu, A.; Mohara, A.; Higashikata, T.; Mabuchi, H. Clin. Sci. 2002, 103, 587-594.
2. de Grooth, G.J.; Kuivenhoven, J.A.; Stalenhoef, A.F.; de Graaf, J.; Zwinderman, A.H.; Posma, J. L.; van Tol, A.; Kastelein, J.J. Circulation 2002, 105 (18), 2159-65.
3. Cramer, R.D., III; Patterson, D. E.; Bunce, J.D. J.Am.Chem.Soc. 1988, 110, 5959-5967
4. Zhang, S. X.; Feng, J.; Kuo, S. C.; Brossi, A.; Hamel, E.; Tropsha, A.; Lee, K.H. J. Med. Chem. 2000, 43, 167-176.
5. Logney, D.A.; Schwender, C.F. J. Computer A Mol. Des. 1992, 42, 373-380.
6. Lopez, M.L.; Murcia, M.; Benhanue, B. J.Med.Chem. 2002, 45, 4806-4814.
7. Klebe, G.; Abraham, U.; Mietzner, T. J.Med.Chem. 1994, 37, 4130-4146.
8. Rogers, D.; Hopfinger, A. J.Chem.Inf.Comput.Sci. 1994, 34, 854-866.
9. Rogers, D. Genetic Algorithms in Molecular Modeling: Devillers, J.; Ed. Acadadamic press: London. 1996; pp 87-107.
10. Friedman, J. H. Multivariate Adaptive Regression Splines. Ann. Statistics 1991, 19, 1-141.
11. Reinhard, E., Wang, J. L., Durley, R.C., Fobian, Y.N., Grapperhaus, M.L., Hickory, B.S., Massa, M.A., Norton, M.B., Promo, M.A., Tollefson, M.B., Vernier, W.F., Connolly, D.T., Witherbee, B.J., Melton, M.A., Regina, K.J., Smith, M.E., Sikorski, J.A. J. Med. Chem., 2003, 46, 2152-2168.
12. SYBYL program version 6.6 was supplied by Tripos Association 1699 South Hanley road, Suite 303, St. Louis, Missouri 63144, U.S.A...
13. Cruciani, G. and Watson, K.A. J. Med. Chem., 1993, 37, 2589-260
14. Hoskulsson, A.. J. Chemometrics, 1988, 2, 211-218.
15. Cerius2 (version-3.5) running on SG O2 R5000 work station available from Molecular Simulations Inc. 9685, Scraton road, San Diego, C.A., U.S.A. 92121.
16. Rappe, A.K.; Casewit, K.S.; Colwell, W. A.; Goddard, III; Skiff, W.M. J.Am.Chem.Soc. 1992, 114, 10024-10035.