3D QSAR comparative molecular field analysis on nonsteroidal farnesoid X receptor activators

Journal of Molecular Graphics and Modelling

Volumn 25, Issue 6, 2007, Pages 921-927

  Honório, Káthia M ^a   Garratt, Richard C ^a   Polikarpov, Igor ^a   Andricopulo, Adriano D ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

CoMFA; FXR; Nuclear receptors; QSAR

Indexed keywords

COMFA; FXR; NUCLEAR RECEPTORS; QSAR;

CONFORMAL MAPPING; DRUG PRODUCTS; MATHEMATICAL MODELS; STATISTICAL METHODS;

MOLECULAR DYNAMICS;

FARNESOID X RECEPTOR; FARNESOID X RECEPTOR ACTIVATOR; LIGAND; UNCLASSIFIED DRUG;

ARTICLE; COMPARATIVE MOLECULAR FIELD ANALYSIS; DRUG DESIGN; DRUG POTENCY; DRUG STRUCTURE; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICAL ANALYSIS; STRUCTURE ANALYSIS;

COMPUTER SIMULATION; DNA-BINDING PROTEINS; DRUG DESIGN; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, CYTOPLASMIC AND NUCLEAR; TECHNOLOGY, PHARMACEUTICAL; TRANSCRIPTION FACTORS;

EID: 33846854442     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2006.09.003     Document Type: Article

References (20)

1. Kalaany N.Y., and Mangelsdorf D.J. LXRs and FXR: the Yin and Yang of cholesterol and fat metabolism. Ann. Rev. Physiol. 68 (2006) 159-191
2. Gronemeyer H., Gustafsson J.A., and Laudet V. Principles for modulation of the nuclear receptor superfamily. Nat. Rev. Drug Discov. 3 (2004) 950-964
3. Pearce K.H., Iannone M.A., Simmons C.A., and Gray J.G. Discovery of novel nuclear receptor modulating ligands: an for peptide interaction integral role profiling. Drug Discov. Today 9 (2004) 741-751
4. Pellicciari R., Gioiello A., and Costantino G. Potential therapeutic applications of farnesoid X receptor (FXR) modulators. Expert Opin. Ther. Pat. 16 (2006) 333-341
5. Duran-Sandoval D., Cariou B., Fruchart J.C., and Staels B. Potential regulatory role of the farnesoid X receptor in the metabolic syndrome. Biochimie 87 (2005) 93-98
6. Kuipers F., Claudel T., Sturm E., and Staels B. The farnesoid X receptor (FXR) as modulator of bile acid metabolism. Rev. Endocr. Metab. Disorders 5 (2004) 319-326
7. Pellicciari R., Fiorucci S., Camaioni E., Clerici C., Costantino G., Maloney P.R., Morelli A., Parks D.J., and Willson T.M. 6Rethyl-chenodeoxycholic acid (6-ECDCA), a potent and selective FXR agonist endowed with anticholestatic activity. J. Med. Chem. 45 (2002) 3569-3572
8. Maloney P.R., Parks D.J., Haffner C.D., Fivush A.M., Chandra G., Plunket K.D., Creech K.L., Moore L.B., Wilson J.G., Lewis M.C., Jones S.A., and Willson T.M. Identification of a chemical tool for the orphan nuclear receptor FXR. J. Med. Chem. 43 (2000) 2971-2974
9. Pellicciari R., Costantino G., and Fiorucci S. Farnesoid X receptor: from structure to potential clinical applications. J. Med. Chem. 48 (2005) 5383-5403
10. Claudel T., Staels B., and Kuipers F. The farnesoid X receptor: a molecular link between bile acid and lipid and glucose metabolism. Arterioscler. Thromb. Vasc. Biol. 25 (2005) 2020-2031
11. Andricopulo A.D., and Montanari C.A. Structure-activity relationships for the design of small-molecule inhibitors. Mini-Rev. Med. Chem. 5 (2005) 585-593
12. Honorio K.M., Garratt R.C., Polikarpov I., and Andricopulo A.D. Hologram QSAR studies on farnesoid X receptor activators. Lett. Drug Des. Discov. 3 (2006) 261-267
13. Honorio K.M., Garratt R.C., and Andricopulo A.D. Hologram quantitative structure-activity relationships for a series of farnesoid X receptor activators. Bioorg. Med. Chem. Lett. 15 (2005) 3119-3125
14. Castilho M.S., Postigo M.P., de Paula C.B.V., et al. Two- and three-dimensional quantitative structure-activity relationships for a series of purine nucleoside phosphorylase inhibitors. Bioorg. Med. Chem. 14 (2006) 516-527
15. Fang H., Tong W., Welsh W.J., and Sheehan D.M. QSAR models in receptor-mediated effects: the nuclear receptor superfamily. J. Mol. Struct. (Theochem) 622 (2003) 113-125
16. Nicolaou K.C., Evans R.M., Roecker A.J., Hughes R., Downes M., and Pfefferkorn J.A. Discovery and optimization of non-steroidal FXR agonists from natural product-like libraries. Org. Biomol. Chem. 1 (2003) 908-920
17. Downes M., Verdecia M.A., Roecker A.J., Hughes R., Hogenesch J.B., Kast-Woelbern H.R., Bowman M.E., Ferrer J.L., Anisfeld A.M., Edwards P.A., Rosenfeld J.M., Alvarez J.G., Noel J.P., Nicolaou K.C., and Evans R.M. A chemical, genetic, and structural analysis of the nuclear bile acid receptor FXR. Mol. Cell 11 (2003) 1079-1092
18. Doweyko A.M. 3D-QSAR illusions. J. Comput. Aid. Mol. Des. 18 (2004) 587-596
19. Cramer III R.D., Patterson D.E., and Bunce J.D. Comparative molecular-field analysis (COMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 110 (1988) 5959-5967
20. Clark R.D., and Foz P.C. Statistical variation in progressive scrambling. J. Comput. Aid. Mol. Des. 18 (2004) 563-576