Computational approaches for exploring the potential synergy and polypharmacology of Duhuo Jisheng Decoction in the therapy of osteoarthritis

Zheng,Chun‑Song; Xu,Xiao‑Jie; Ye,Hong‑Zhi; Wu,Guang‑Wen; Li,Xi‑Hai; Huang,Su‑Ping; Liu,Xian‑Xiang

doi:10.3892/mmr.2013.1411

Computational approaches for exploring the potential synergy and polypharmacology of Duhuo Jisheng Decoction in the therapy of osteoarthritis

Authors:
- Chun‑Song Zheng
- Xiao‑Jie Xu
- Hong‑Zhi Ye
- Guang‑Wen Wu
- Xi‑Hai Li
- Su‑Ping Huang
- Xian‑Xiang Liu
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Affiliations: Fujian Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fuzhou 350122, P.R. China, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R. China, Fujian Key Laboratory of Integrative Medicine on Geriatrics, Fujian University of Traditional Chinese Medicine, Fuzhou 350122, P.R. China
Published online on: April 3, 2013 https://doi.org/10.3892/mmr.2013.1411
Pages: 1812-1818

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Abstract

The Duhuo Jisheng Decoction (DHJSD), a traditional Chinese medicine (TCM), has been widely used to treat osteoarthritis (OA). However, the mechanisms of action of the DHJSD have not been clearly elucidated. In the present study, the compounds in the DHJSD were characterized by three computational methods; the ligand clustering, chemical space distribution and network construction and analysis methods. The compounds that formed the medical composition of the DHJSD were divided into 10 clusters and possessed a broad diversity in chemical space distribution. The compounds also had the same coverage of chemical space as the OA drug/drug‑like compounds from DrugBank. In addition, multiple active compounds were identified as able to target multiple proteins in the drug‑target association networks (D‑T networks). A certain number of key compounds in the D‑T networks have been previously reported in the literature. The present study also constructed drug‑drug association networks (D‑D networks) and classified the DHJSD compounds into five clusters. The clusters represented multiple diverse combinations binding to the OA targets. These results suggested that the DHJSD had drug‑ and lead‑like compounds with potential synergy and polypharmacology against OA.

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