Chinese Journal of Tissue Engineering Research ›› 2016, Vol. 20 ›› Issue (12): 1818-1824.doi: 10.3969/j.issn.2095-4344.2016.12.022

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Pharmacodynamic material basis and molecular mechanism of Tripterygium wilfordii in treating rheumatoid arthritis based on computational simulation

Yan Pei-jing1, 2, Zheng Chun-song2, Ye Hong-zhi2, Zheng Li-xiu2, 3, Bao Hong-juan3   

  1.  (1Department of Business Management, Fujian Vocational College of Bioengineering, Fuzhou 350002, Fujian Province, China; 2Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fuzhou 350122, Fujian Province, China; 3Department of Pharmacy, Xiamen Medical College, Xiamen 361008, Fujian Province, China
  • Received:2016-02-01 Online:2016-03-18 Published:2016-03-18
  • Contact: Bao Hong-juan, M.D., Associate professor, Department of Pharmacy, Xiamen Medical College, Xiamen 361008, Fujian Province, China
  • About author:Yan Pei-jing, Master, Teaching assistant, Department of Business Management, Fujian Vocational College of Bioengineering, Fuzhou 350002, Fujian Province, China; Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fuzhou 350122, Fujian Province, China
  • Supported by:

    the Developmental Fund of Chen Keji Integrative Medicine, No. CKJ2015010; Type A Science and Technology Project of the Education Department of Fujian Province, No. JA11331

Abstract:

BACKGROUND: Tripterygium wilfordii and its certain monomers have exact clinical effects on rheumatoid arthritis. However, there are few studies about a systematic discussion on pharmacodynamic material basis and molecular mechanism of Tripterygium wilfordii.
OBJECTIVE: To explore the pharmacodynamic material basis and molecular mechanism of Tripterygium wilfordii in treating rheumatoid arthritis.
METHODS: Based on the platform of Discovery Studio 4.0, the molecular set of Tripterygium wilfordii was built and compared with the rheumatoid arthritis drug set from Therapeutic Target Database in chemical space. After that, network pharmacology was used to explore the interactions of Tripterygium wilfordii and therapeutic targets related to rheumatoid arthritis.
RESULTS AND CONCLUSION: The molecular sets of Tripterygium wilfordii and drugs for treating rheumatoid arthritis had similar chemical space. The pharmacodynamic material basis of Tripterygium wilfordii had 46 compounds, such as celacinnine, epigallocatechin, euonine, triptolide. They could mediate inflammation, regulate immune response, inhibit cartilage and bone destruction, improve blood stasis-type rheumatoid arthritis by acting on 10 targets, such as tumor necrosis factor-α, JAK-1, matrix metalloproteinase-1, matrix metalloproteinase-3, matrix metalloproteinase-9. Computer simulation could intuitively trace out the multi-ingredient, multi-target and multi-pathway effects of Tripterygium wilfordii.