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Vol. 25 No. 3 (2013): Vol 25 Issue 3

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Development of QRAR/QSAR Method by Biopartioning Micellar Chromatography and Application in Prediction Toxicity of Bioactive Ingredients of Traditional Chinese Medicines

https://doi.org/10.14233/ajchem.2013.13121
Y. Liang
West China School of Pharmacy, Sichuan University, No. 17, Section 3, South Renmin Road, Chengdu 610041, P.R. China
X.J. Ren
West China School of Pharmacy, Sichuan University, No. 17, Section 3, South Renmin Road, Chengdu 610041, P.R. China
S.R. Wang
Department of Pharmacy, the Affiliated Hospital of Luzhou Medical College, Luzhou 646000, P.R. China
L.P. Wu
Chengdu Women and Children Central Hospital, Chengdu 610041, P.R. China
J.T. Xue
West China School of Pharmacy, Sichuan University, No. 17, Section 3, South Renmin Road, Chengdu 610041, P.R. China
S.L. Wen
West China School of Pharmacy, Sichuan University, No. 17, Section 3, South Renmin Road, Chengdu 610041, P.R. China
L.M. Ye
West China School of Pharmacy, Sichuan University, No. 17, Section 3, South Renmin Road, Chengdu 610041, P.R. China

Corresponding Author(s) : L.M. Ye

yeliminglaoshi@126.com

Asian Journal of Chemistry, Vol. 25 No. 3 (2013): Vol 25 Issue 3

Abstract

The knowledge of drug potential toxicity is great need for risk assessment and screening candidates of drugs in the drugs development. The use of biopartitioning micellar chromatography has proven to be valid in predicting several biological activities of different kinds of drugs in development new drugs. The use of quantitative retention-activity relationship/quantitative structure-activity relationship basing on biopartitioning micellar chromatography to estimate acute toxicity is an attractive alternative to experimental measurements. In this paper, a data set of 58 chemical drugs from various structure classes with median lethal dose (LD50) data available expressed as pLD50 in this paper was studied to construct acute toxicity model. The pLD50 was reciprocally correlated to the negative value of the capacity factor (-1/k). The correlation was better with the addition of molecular descriptors (R2 = 0.823). The method of quantitative retention-activity relationship/quantitative structure-activity relationship developed by construction model of chemical drugs was applied to predict toxicity of bioactive ingredients of traditional chinese medicines. The results showed that application was predictable and practical in bioactive ingredients of traditional Chinese medicines.

Keywords

Biopartioning micellar chromatography Quantitative structure-activity relationship Quantitative retention-activity relationship Toxicity Traditional Chinese medicines
Liang, Y., Ren, X., Wang, S., Wu, L., Xue, J., Wen, S., & Ye, L. (2012). Development of QRAR/QSAR Method by Biopartioning Micellar Chromatography and Application in Prediction Toxicity of Bioactive Ingredients of Traditional Chinese Medicines. Asian Journal of Chemistry, 25(3), 1525–1530. https://doi.org/10.14233/ajchem.2013.13121
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References
  1. J.E. William, M.M. Kenneth Jr. and J.B. John, J. Med. Chem., 43, 3867 (2000).
  2. M. Molero-Monfort, L. Escuder-Gilabert, R.M. Villanueva-Camañas, S. Sagrado and M.J. Medina-Hernández, J. Chromatogr. B., 753, 225 (2001).
  3. L. Escuder-Gilabert, J.J. Martínez-Pla, S. Sagrado, R.M. VillanuevaCamañas and M.J. Medina-Hernández, J. Chromatogr. B., 797, 21 (2003).
  4. L. Escuder-Gilabert, J.J. Martínez-Pla, S. Sagrado, R.M. VillanuevaCamañas and M.J. Medina-Hernández, Anal. Chim. Acta, 448, 173 (2001).
  5. B.B. Xia, K.P. Liu, Z.G. Gong, B. Zheng, X.Y. Zhang and B.T. Fan Ecotox. Environ. Safe, 72, 787 (2009).
  6. J.M. Bermúdez-Saldaña, L. Escuder-Gilabert, M.J. Medina-Hernández, R.M. Villanueva-Camañs and S. Sagrado, J. Chromatogr. A., 1063, 153 (2005).
  7. J.J. Martínez-Pla, Y. Martín-Biosca, S. Sagrado, R.M. Villanueva-Camañas and M.J. Medina-Hernández, J. Chromatogr. A., 1047, 255 (2004).
  8. J.J. Martínez-Pla, Y. Martín-Biosca, S. Sagrado, R.M. Villanueva-Camañas and M.J. Medina-Hernández, J. Biomed. Chromatogr., 17, 530 (2003).
  9. J.E. Yazal, S.N. Rao, A. Mehl and. W. Slikker Jr, Toxicol. Sci., 63, 223 (2001).
  10. T. Ma, L.M. Ye and Y.J. Chen, Asian J. Drug Metab. Pharmacokinet., 4, 251 (2004).
  11. S.R. Wang, Y. Chen, L.P. Wu, W.J. Miao, M.J. Xiong, C. Chen, Z.R. Zhong and L.M. Ye, J. Pharm. Biomed. Anal., 2, 243 (2008).
  12. L.P. Wu, Y. Chen, S.R. Wang, C. Chen and L.M. Ye, Biomed. Chromatogr., 22, 106 (2008).
  13. L.P. Wu, L.M. Ye, C. Chen, J.Q. Wu and Y. Chen, Biomed. Chromatogr., 22, 606 (2008).
  14. L.P. Wu, Y. Cui, M.J. Xiong, S.R. Wang, C. Chen and L.M. Ye, Biomed. Chromatogr., 22, 1243 (2008).
  15. S.R. Wang, C. Chen, M.J. Xiong, L.P. Wu and L.M. Ye, J. Chromatogr. Sci., 48, 134 (2010).
  16. Y. Chen, L.P. Wu, L.M. Ye and C. Chen, Biomed. Chromatogr., 24, 195 (2010).
  17. N. Zhang, Z.W. Li, W.W. Che, S.J. Xu and S.M. Wang, Chromatographia., 70, 685 (2009).
  18. M. Cuenca-Benito, S. Sagrado, R.M. Villanueva-Camanas and M.J. Medina-Hernandez, J. Chromotagr. A., 814, 121 (1998).
  19. N. Canós-Rius, Y. Martín-Biosca, S. Sagrado, R.M. Villanueva-Camañas, M.J. Medina-Hernández, Eur. J. Med. Chem., 40, 215 (2005).
  20. G. Melagraki, A. Afantitis, H. Sarimveis, O. Igglessi-Markopouloua and C.T. Supuranc, J. Bioorgan. Med. Chem., 14, 1108 (2006).
  21. H. Schmitt, R. Altenburger, B. Jastorff and G. Schüürmann, Chem. Res. Toxicol., 13, 441 (2000).
  22. G. Camenisch, J. Alsenz, H. Vandewaterbeemd and G. Folkers,Eur. J. Pharm. Sci., 6, 317 (1998).
  23. H. van de Waterbeemd, D.A. Smith and B.C. Jones, J. Comput. Aided Mol. Des., 15, 273 (2001).
  24. B.B. Brodie and C.A.M. Hogen, J. Pharmacol., 3, 345 (1957).
  25. A.R. Katritzky and D.B. Tatham, J. Chem. Inf. Comput. Sci., 41, 1162 (2001).
  26. S.Y. Ou and K.C. Kwok, J. Sci. Food. Agric., 84, 1261 (2004).
  27. H.S. Zhang, Adv. Drug React. J., 2, 114 (2005).
  28. L. Li, C.L. Zhang and B.W. Song, Trad. Chin. Drug Res. Clin. Pharmacol., 17, 310 (2006).
  29. J.A. Hoskins, J. Appl. Toxicol., 4, 283 (1984).
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