Skip to main content
SpringerLink
Log in

Computational pharmacology study of Tougu Xiaotong Granule (透骨消痛颗粒) in preventing and treating knee osteoarthritis

  • Experimental Research
  • Published:
Chinese Journal of Integrative Medicine Aims and scope Submit manuscript

Abstract

Objective

To study the pharmacological properties of Tougu Xiaotong Granule (透骨消痛颗粒,: TGXTG) in preventing and treating knee osteoarthritis (KOA) at the molecular level.

Methods

The computational methods, including principal component analysis, molecular docking, target-ligand space distribution, and the predictions of absorption, distribution, metabolism, excretion and toxicity (ADMET), were introduced to characterize the molecules in TGXTG.

Results

The structural properties of molecules in TGXTG were more: diverse than those of the drug/drug-like molecules, and TGXTG could interact with significant target enzymes related to KOA. In addition, the cluster of effective components was preliminarily identified by the target-ligand space distributions. As to the results of ADMET properties, some of them were unsatisfactory, and were merely regarded as references here.

Conclusion

Based on this computational pharmacology study, TGXTG is a broad-broadspectrum recipe inhibiting many important target enzymes, which could effectively postpone the degeneration of spectrum cartilage by coordinately inhibiting the biological effects of cytokines, matrix metallopeptidase 3, and oxygen free radicals. radicals.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Lin MN, Liu XX. Observation of Tougu Xiaotong Recipe for the treatment of 30 patients with knee osteoarthritis. Fujian J Tradit Chin Med (Chin) 2005;36:15–16.

    Google Scholar 

  2. Liu XX, Li XH, Zhou JT, Wu MX. Research on mechanism of Tougu Xiaotong Granule in preventing and treating knee osteoarthritis. Chin J Integr Tradit West Med (Chin) 2007;27:50–54.

    Google Scholar 

  3. Ekins S, Mestres J, Testa B. In silicopharmacology for drug discovery: applications to targets and beyond. Br J Pharmacol 2007;152:21–37.

    Article  PubMed  CAS  Google Scholar 

  4. Zhou JX, Xie GR, Yang XJ, eds. Handbook of chemical constituents in Chinese herb original plants. Beijing: Chemical Industry Press, 2004:1165–1211.

    Google Scholar 

  5. Qiao X, Hou T, Zhang W, Guo S, Xu X. A 3D structure database of components from Chinese traditional medicinal herbs. J Chem Inf Comput Sci 2002;42:481–489.

    PubMed  CAS  Google Scholar 

  6. Wang Y, Zhou LL, Li R. Study progess in Sinomenium actum (Thunb.) Rehd.et Wills. J Chin Med Mater (Chin) 2002;25:209–211.

    Google Scholar 

  7. Jiang F, Tao Y, Shao Y. Fingerprinting quality control of Qianghuo by high-performance liquid chromatographyphotodiode array detection. J Ethnopharmacol 2007;111:265–270.

    Article  PubMed  CAS  Google Scholar 

  8. Zheng CS, Ye HZ, Liu XX, Xu XJ. Chemical space and multitarget effects analyses in treating osteoarthritis of Haitongpi. Chin J Clin Pharmacol Ther 2009;14:67–71.

    Google Scholar 

  9. Dobson CM. Chemical space and biology. Nature 2004;432:824–828.

    Article  PubMed  CAS  Google Scholar 

  10. Huang Q, Qiao X, Xu X. Potential synergism and inhibitors to multiple target enzymes of Xuefu Zhuyu Decoction in cardiac disease therapeutics: A computational approach. Bioorg Med Chem Lett 2007;17:1779–1783.

    Article  PubMed  CAS  Google Scholar 

  11. Li XD, Huang Q, Xu XJ. Target-ligand space distribution of the compound sets from Xuefu Zhuyu Decoction, a traditional Chinese medicinal recipe. Acta Physico-Chimica Sin (Chin) 2008;24:547–571.

    CAS  Google Scholar 

  12. Egan WJ, Merz KM Jr, Baldwin JJ. Prediction of drug absorption using multivariate statistics. J Med Chem 2000;43:3867–3877.

    Article  PubMed  CAS  Google Scholar 

  13. Cheng A, Merz KM Jr. Prediction of aqueous solubility of a diverse set of compounds using quantitative structureproperty relationships. J Med Chem 2003;46:3572–3580.

    Article  PubMed  CAS  Google Scholar 

  14. Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to elimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 2001;46:3–26.

    Article  PubMed  CAS  Google Scholar 

  15. Zhou J. Compositus traditional Chinese medicine— natural combinatorial chemical libraries and mechanism of multitarget. Chin J Integr Tradit West Med (Chin) 1998;18:67.

    CAS  Google Scholar 

  16. Xu XJ. Study on traditional Chinese medicine compound by computer simulation. Progr Chem (Chin) 1999;11:202–204.

    Google Scholar 

  17. Frantz S. Drug discovery: playing dirty. Nature 2005;437:942–943.

    Article  PubMed  CAS  Google Scholar 

  18. HemaIswarya S, Doble M. Potential synergism of natural products in the treatment of cancer. Phytother Res 2006;20:239–249.

    Article  PubMed  CAS  Google Scholar 

  19. Guo J, Li QJ. Investigation of the role of cytokine on the pathogenesis of osteoarthritis. Chin J Coal Ind Med 2006;9:321–322.

    Google Scholar 

  20. Melchiorri C, Meliconi R, Frizziero L, Silvestri T, Pulsatelli L, Mazzetti I, et al. Enhanced and coordinated in vivo expression of inflammatory cytokines and nitricoxide synthase by chondrocytes from patients with osteoarthritis. Arthritis Rheum 1998;41:2165–2174.

    Article  PubMed  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Fujian Academy of Integrative Medicine, Fujian College of Traditional Chinese Medicine, Fuzhou, 350108, China

    Chun-song Zheng  (郑春松), Hong-zhi Ye  (叶蕻芝) & Xian-xiang Liu  (刘献祥)

  2. College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, China

    Xiao-jie Xu  (徐筱杰)

Authors
  1. Chun-song Zheng  (郑春松)
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Hong-zhi Ye  (叶蕻芝)
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Xiao-jie Xu  (徐筱杰)
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Xian-xiang Liu  (刘献祥)
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Xian-xiang Liu  (刘献祥).

Additional information

Supported by the National Natural Science Foundation of China (No. 30672701), Chen Ke-ji Integrative Medicine Development Foundation (No. 2008J1004-27CKJ2008064), and Major Project of Department of Science & Technology, Fujian Province (No. 2006Y0016, 2009Y0029)

Rights and permissions

Reprints and permissions

About this article

Cite this article

Zheng, Cs., Ye, Hz., Xu, Xj. et al. Computational pharmacology study of Tougu Xiaotong Granule (透骨消痛颗粒) in preventing and treating knee osteoarthritis. Chin. J. Integr. Med. 15, 371–376 (2009). https://doi.org/10.1007/s11655-009-0371-x

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11655-009-0371-x

Key Words

Search

Navigation