In silico search for multi-target anti-inflammatories in Chinese herbs and formulas

Bioorganic and Medicinal Chemistry

Volumn 18, Issue 6, 2010, Pages 2204-2218

  Ehrman, Thomas M ^a   Barlow, David J ^a   Hylands, Peter J ^a  

^a KING'S COLLEGE LONDON   (United Kingdom)

Author keywords

c Jun terminal NH2 kinase; Chinese herbs; COX; Docking; JNK; LigandScout; MolDock; p38 MAP kinase; PDB; Pharmacophore; Phosphodiesterase

Indexed keywords

4 (4 FLUOROPHENYL) 2 (4 METHYLSULFINYLPHENYL) 5 (4 PYRIDYL)IMIDAZOLE; 4 [5 (4 BROMOPHENYL) 3 TRIFLUOROMETHYL 1H PYRAZOL 1 YL]BENZENESULFONAMIDE; 5 (2 AMINO 4 PYRIMIDINYL) 4 (4 FLUOROPHENYL) 1 (4 PIPERIDINYL)IMIDAZOLE; AMINOPYRIDINE DERIVATIVE; ANTIINFLAMMATORY AGENT; CHINESE DRUG; CILOMILAST; CYCLOOXYGENASE 1; CYCLOOXYGENASE 2; DICLOFENAC; FILAMINAST; FLURBIPROFEN; ICOSAPENTAENOIC ACID; IMIDAZOLE DERIVATIVE; INDOLE DERIVATIVE; INDOMETACIN; INTERLEUKIN 1BETA; LINOLEIC ACID; MESOPRAM; MITOGEN ACTIVATED PROTEIN KINASE P38; PHOSPHODIESTERASE IV; PICLAMILAST; PYRIDAZINE DERIVATIVE; ROFLUMILAST; ROLIPRAM; SILDENAFIL; STRESS ACTIVATED PROTEIN KINASE; TUMOR NECROSIS FACTOR ALPHA; UNCLASSIFIED DRUG; UNINDEXED DRUG; VARDENAFIL; ZARDAVERINE;

ARTICLE; CHINESE HERB; COMPUTER MODEL; DATA BASE; DRUG SCREENING; IC 50; LIGAND BINDING; MOLECULAR DOCKING; PHYTOCHEMISTRY;

ANTI-INFLAMMATORY AGENTS; CRYSTALLOGRAPHY, X-RAY; CYCLIC NUCLEOTIDE PHOSPHODIESTERASES, TYPE 4; CYCLOOXYGENASE 1; CYCLOOXYGENASE 2; DATABASES, FACTUAL; DRUG DESIGN; DRUGS, CHINESE HERBAL; ENZYME INHIBITORS; JNK MITOGEN-ACTIVATED PROTEIN KINASES; MEDICINE, CHINESE TRADITIONAL; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; P38 MITOGEN-ACTIVATED PROTEIN KINASES; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 77649236726     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2010.01.070     Document Type: Article

References (50)

1. Rollinger J.M., Stuppner H., and Langer T. Prog. Drug Res. 65 (2008) 213
2. Polya G. Biochemical Targets of Plant Bioactive Compounds: A Pharmacological Reference Guide to Sites of Action and Biological Effects (2003), Taylor & Francis, London
3. Hawkins B. Plants for Life: Medicinal Plant Conservation and Botanic Gardens (2008), Botanic Gardens Conservation International, Richmond, UK p 6
4. Wolber G., and Langer T. J. Chem. Inf. Model. 45 (2004) 160
5. Steindl T.M., Schuster D., Laggner C., and Langer T. J. Chem. Inf. Model. 46 (2006) 2146
6. Süleyman H., Demircan B., and Karagöz Y. Pharmacol. Rep. 59 (2007) 247
7. Schieven G.L. Curr. Top. Med. Chem. 5 (2005) 921
8. Mercer B.A., and D'Armiento J.M. Int. J. Chron. Obstruct. Pulmon. Dis. 1 (2006) 137
9. Manning A.M., and Davis R.J. Nat. Rev. Drug Disc. 2 (2003) 554
10. Spina D. Drugs 63 (2003) 2575
11. Renau T.E. Curr. Opin. Invest. Drugs 5 (2004) 34
12. Banner K.H., and Trevethick M.A. Trends Pharmacol. Sci. 8 (2004) 430
13. Dastidar S.G., Rajagopal D., and Ray A. Curr. Opin. Invest. Drugs 8 (2007) 364
14. Kwak H.J., Song J.S., Heo J.Y., Yang S.D., Nam J.Y., and Cheon H.G. J. Pharmacol. Exp. Ther. 315 (2005) 1188
15. Ehrman T.M., Barlow D.J., and Hylands P.J. J. Chem. Inf. Model. 47 (2007) 264
16. Ehrman T.M., Barlow D.J., and Hylands P.J. J. Chem. Inf. Model. 47 (2007) 254
17. Thomsen R., and Christensen M.H. J. Med. Chem. 49 (2006) 3315
18. Wildman S.A., and Crippen G.M. J. Chem. Inf. Comput. Sci. 39 (1999) 868
19. Halgren T.A. J. Comput. Chem. 17 (1996) 490
20. Dictionary of Natural Products (CD-ROM versions), Chapman & Hall/CRC, Boca Raton, FL, USA, 2008.
21. Storn, R.; Price, K. Differential Evolution-A Simple and Efficient Adaptive Scheme for Global Optimization over Continuous Spaces. Tech-report, International Computer Science Institute, Berkeley, 1995.
22. Yang J.-M., and Chen C.-C. Proteins 55 (2004) 288
23. Wang R., Fang X., Lu Y., and Wang S. J. Med. Chem. 47 (2004) 2977
24. Sutherland J.L., O'Brien L.A., and Weaver D.F. J. Chem. Inf. Comput. Sci. 43 (2003) 1906
25. Hawkins P.C.D., Warren G.L., Skillman A.G., and Nicholls A. J. Comput. Aided Mol. Des. 22 (2008) 179
26. Blow D.M. Acta Crystallogr., Sect. D 58 (2002) 792
27. Truchon J.-F., and Bayly C.I. J. Chem. Inf. Model. 47 (2007) 488
28. Pearlman D.A., and Charifson P.S. J. Med. Chem. 44 (2001) 502
29. Liu J.H., Zschocke S., Reininger E., and Bauer R. Planta Med. 64 (1998) 525
30. Resch M., Heilmann J., Steigel A., and Bauer R. Planta Med. 67 (2001) 437
31. Unschuld P. Medicine in China: A History of Pharmaceutics (1986), University of California, Berkeley pp 17-83
32. Bensky D., and Barolet R. Chinese Herbal Medicine: Formulas and Strategies (1990), Eastland Press, Seattle
33. Rundhaug J.E., and Fischer S.M. Photochem. Photobiol. 84 (2008) 322
34. Koczan D., Guthke R., Thiesen H.J., Ibrahim S.M., Kundt G., Krentz H., Gross G., and Kunz M. Eur. J. Dermatol. 15 (2005) 251
35. Numeroff R.P., Dinarello C.A., and Asadullah K. Eur. Cytokine Netw. 16 (2005) 101
36. Bäumer W., Hoppmann J., Rundfeldt C., and Kietzmann M. Inflamm. Allergy Drug Targets 6 (2007) 17
37. Siemoneit U., Hofmann B., Kather N., Lamkemeyer T., Madlung J., Franke L., Schneider G., Jauch J., Poeckel D., and Werz O. Biochem. Pharmacol. 75 (2008) 503
38. Zhang Y., Dewitt D.L., Murugesan S., and Nair M.G. Life Sci. 77 (2005) 3222
39. Wu F., Yi Y., Sun P., and Zhang D. Bioorg. Med. Chem. Lett. 17 (2007) 6430
40. Zhang Z.G., Li X.Y., Lv W.S., Yang Y.S., Gao H., Yang J., Shen Y., and Ning G. Mol. Endocrinol. 22 (2008) 186
41. Stancheva S.L., and Alova L.G. Gen. Pharmacol. 24 (1993) 1459
42. Botta B., Vitali A., Menendez P., Misiti D., and Delle Monache G. Curr. Med. Chem. 12 (2005) 713
43. Chi Y.S., Jong H.G., Son K.H., Chang H.W., Kang S.S., and Kim H.P. Biochem. Pharmacol. 62 (2001) 1185
44. Csermely P., Ágoston V., and Pongor S. Trends Pharm. Sci. 26 (2006) 178
45. Roth B.L., Sheffler D.J., and Kroeze W.K. Nat. Rev. Drug Disc. 3 (2004) 353
46. Rogawaki M.A. Amino Acids 19 (2000) 133
47. Kimura I. Yakugaku Zasshi 126 (2006) 133
48. Rollinger J.M., Haupt S., Stuppner H., and Langer T. J. Chem. Inf. Comput. Sci. 44 (2004) 480
49. Chen X., Ung C.Y., and Chen Y. Nat. Prod. Rep. 20 (2003) 432
50. Li H., Gao Z., Kang L., Zhang H., Yang K., Yu K., Luo X., Zhu W., Chen K., Shen J., Wang X., and Jiang H. Nucleic Acids Res. 34 (2006) 219