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

Chun-song Zheng; Hong-zhi Ye; Xiao-jie Xu; Xian-xiang Liu

doi:10.1007/s11655-009-0371-x

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

Updated：2021-08-27

- Computational pharmacology study of Tougu Xiaotong Granule (透骨消痛颗粒) in preventing and treating knee osteoarthritis
- Chinese Journal of Integrative Medicine Vol. 15, Issue 5, Pages: 371-376(2009)
- Affiliations：
  
  1. Fujian Academy of Integrative Medicine, Fujian College of Traditional Chinese Medicine,Fuzhou,China
  2. College of Chemistry and Molecular Engineering, Peking University,Beijing,China
- Author bio：
- Funds：
  
  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)
- DOI：10.1007/s11655-009-0371-x
  CLC：
- Published：2009，
  
  Published Online：3 October 2009，
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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

Chun-song Zheng, Hong-zhi Ye, Xiao-jie Xu, et al. Computational pharmacology study of Tougu Xiaotong Granule (透骨消痛颗粒) in preventing and treating knee osteoarthritis. [J]. Chinese Journal of Integrative Medicine 15(5):371-376(2009)
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 DOI：

Chun-song Zheng, Hong-zhi Ye, Xiao-jie Xu, et al. Computational pharmacology study of Tougu Xiaotong Granule (透骨消痛颗粒) in preventing and treating knee osteoarthritis. [J]. Chinese Journal of Integrative Medicine 15(5):371-376(2009) DOI： 10.1007/s11655-009-0371-x.

摘要

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. 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. 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. 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.

Abstract

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. 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. 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. 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.

关键词

Tougu Xiaotong Granuleosteoarthritischemical spacevirtual screeningcomputational pharmacology

Keywords

Tougu Xiaotong Granuleosteoarthritischemical spacevirtual screeningcomputational pharmacology

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Fujian Key Laboratory of Integrative Medicine on Geriatrics, Fujian University of Traditional Chinese Medicine

Fujian Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine

Wangjing Hospital, China Academy of Chinese Medical Sciences

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Fujian University of Traditional Chinese Medicine

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