Computational approaches for exploring the potential synergy and polypharmacology of Duhuo Jisheng Decoction in the therapy of osteoarthritis.
Mol Med Rep
; 7(6): 1812-8, 2013 Jun.
Article
em En
| MEDLINE
| ID: mdl-23563495
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/druglike compounds from DrugBank. In addition, multiple active compounds were identified as able to target multiple proteins in the drugtarget association networks (DT networks). A certain number of key compounds in the DT networks have been previously reported in the literature. The present study also constructed drugdrug association networks (DD 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 leadlike compounds with potential synergy and polypharmacology against OA.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Osteoartrite
Tipo de estudo:
Diagnostic_studies
Limite:
Humans
Idioma:
En
Revista:
Mol Med Rep
Ano de publicação:
2013
Tipo de documento:
Article