title: Computational approaches for exploring the potential synergy and polypharmacology of Duhuo Jisheng Decoction in the therapy of osteoarthritis.
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.
authors.affiliation: Fujian Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fuzhou 350122, P.R. China.
authors.forename: Chun-Song
authors.initials: CS
authors.lastname: Zheng
authors.forename: Xiao-Jie
authors.initials: XJ
authors.lastname: Xu
authors.forename: Hong-Zhi
authors.initials: HZ
authors.lastname: Ye
authors.forename: Guang-Wen
authors.initials: GW
authors.lastname: Wu
authors.forename: Xi-Hai
authors.initials: XH
authors.lastname: Li
authors.forename: Su-Ping
authors.initials: SP
authors.lastname: Huang
authors.forename: Xian-Xiang
authors.initials: XX
authors.lastname: Liu
mesh_terms: D016000:Cluster Analysis; D016208:Databases, Factual; D004347:Drug Interactions; D004365:Drugs, Chinese Herbal / Q000627:therapeutic use; D006801:Humans; D008516:Medicine, Chinese Traditional; D010003:Osteoarthritis / Q000188:drug therapy / Q000378:metabolism* / Q000473:pathology; D012984:Software
chemical_list: D004365:Drugs, Chinese Herbal