In silico search for multi-target therapies for osteoarthritis based on 10 common Huoxue Huayu herbs and potential applications to other diseases.
Huoxue Huayu (HXHY) has been widely used in traditional Chinese medicine (TCM) as a key therapeutic principle for osteoarthritis (OA), and related herbs have been widely prescribed to treat OA in the clinic. The aims of the present study were to explore a multi-target therapy for OA using 10 common HXHY herbs and to investigate their potential applications for treatment of other diseases. A novel computational simulation approach that integrates chemical structure, ligand clusters, chemical space and drug‑likeness evaluations, as well as docking and network analysis, was used to investigate the properties and effects of the herbs. The compounds contained in the studied HXHY herbs were divided into 10 clusters. Comparison of the chemical properties of these compounds to those of other compounds described in the DrugBank database indicated that the properties of the former are more diverse than those of the latter and that most of the HXHY-derived compounds do not violate the 'Lipinski's rule of five'. Docking analysis allowed for the identification of 39 potential bioactive compounds from HXHY herbs and 11 potential targets for these compounds. The identified targets were closely associated with 49 diseases, including neoplasms, musculoskeletal, nervous system and cardiovascular diseases. Ligand‑target (L‑T) and ligand‑target‑disease (L‑T‑D) networks were constructed in order to further elucidate the pharmacological effects of the herbs. Our findings suggest that a number of compounds from HXHY herbs are promising candidates for mult‑target therapeutic application in OA and may exert diverse pharmacological effects, affecting additional diseases besides OA.
Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fujian 350122, P.R. China.
Chun-Song
CS
Zheng
Affiliated Zhangzhou Hospital of Traditional Chinese Medicine, Fujian University of Traditional Chinese Medicine, Fujian 363000, P.R. China.
Zhi-Qiang
ZQ
Zhuang
Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fujian 350122, P.R. China.
Xiao-Jie
XJ
Xu
Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fujian 350122, P.R. China.
Jin-Xia
JX
Ye
Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fujian 350122, P.R. China.
Hong-Zhi
HZ
Ye
Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fujian 350122, P.R. China.
Xi-Hai
XH
Li
Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fujian 350122, P.R. China.
Guang-Wen
GW
Wu
Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fujian 350122, P.R. China.
Hui-Feng
HF
Xu
Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fujian 350122, P.R. China.
Xian-Xiang
XX
Liu
D016000:Cluster Analysis; D016208:Databases, Factual; D004365:Drugs, Chinese Herbal / Q000737:chemistry / Q000378:metabolism / Q000627:therapeutic use*; D006801:Humans; D008024:Ligands; D008516:Medicine, Chinese Traditional; D062105:Molecular Docking Simulation; D010003:Osteoarthritis / Q000188:drug therapy*; D010936:Plant Extracts / Q000737:chemistry / Q000627:therapeutic use
D004365:Drugs, Chinese Herbal; D008024:Ligands; D010936:Plant Extracts; C541521:huoxue huanyu