@article{11009,
  keywords = {article, databases, Factual, Drugs, Chinese Herbal, Humans, Inflammation, Knee osteoarthritis, Molecular Docking Simulation, Molecular docking, Network pharmacology, Osteoarthritis, knee, Tibetan medicated bath, bone atrophy, bone mineralization, detection algorithm, drug mechanism, factual database, herbaceous agent, human, immunoglobulin enhancer binding protein, inflammation, interleukin 1 receptor blocking agent, interleukin 1beta, interleukin 6, knee osteoarthritis, molecular docking, oxidation reduction reaction, plant medicinal product, prostaglandin synthase, protein protein interaction, systems pharmacology, tumor necrosis factor, unclassified drug},
  author = {Sang Geng and Jing Ma and Yue Ren and Ba-Jia Gong and Rang-Nan-Jia Cai and Gong-Yu Li and Zhu Dun and Yan-Ling Zhang},
  title = {Mechanism of Wuwei Ganlu in treatment of knee osteoarthritis: a study based on network pharmacology and molecular docking.},
  abstract = {Wuwei Ganlu, a formula for medicated bath, consists of medicinal materials of Ephedra sinica, Platycladus orientalis, Myricaria squamosa, Artemisia carvifolia, and Rhododendron anthopogonoides, which is effective in inducing perspiration, resisting inflammation, relieving pain, regulating yellow water disease, and activating blood circulation. On this basis, a variety of formulas for Tibetan medicated bath have been derived for the treatment of diseases in internal organs, joints, nerves, etc. Modern studies have confirmed that Wuwei Ganlu has a good therapeutic efficacy on knee osteoarthritis (KOA). The present study explored the mechanism of Wuwei Ganlu in treating KOA based on network pharmacology and molecular docking. Firstly, the chemical components of Wuwei Ganlu were obtained through literature mining and database retrieval, and corresponding potential targets were predicted according to the BATMAN-TCM database. The protein-protein interaction (PPI) network was obtained after the potential targets were input into the STRING database. The network function modules were analyzed by the Molecular Complex Detection (MCODE) algorithm, and the functions of the modules were annotated to analyze the action mode of Wuwei Ganlu. Secondly, the related targets of KOA were collected through the DisGeNET database, and the overlapping targets were confirmed to analyze the mechanism of Wuwei Ganlu in treating KOA. Finally, the key targets were selected for molecular docking with the main components of Wuwei Ganlu to verify the component-target interaction. A total of 550 chemical components and 1 365 potential targets of Wuwei Ganlu were obtained. PPI analysis indicated that this formula could exert the effects of oxidation-reduction, inflammation resistance, bone absorption, bone mineralization, etc. Nineteen common targets were obtained from the intersection of potential targets of Wuwei Ganlu and KOA disease targets. It was found that the Wuwei Ganlu mainly acts on nuclear factor-κB (NF-κB), interleukin-1 beta (IL1β), tumor necrosis factor (TNF), IL6, IL1 receptor antagonist (IL1RN), and prostaglandin-endoperoxide synthase-2 (PTGS2) to treat KOA. Among the 550 chemical components of Wuwei Ganlu, 252 potential active components were docked with TNF and 163 with PTGS2, indicating good binding of the components with potential key targets. The study preliminarily explored the mechanism of Wuwei Ganlu in treating KOA to provide a reference for the further development and utilization of Tibetan medicated bath that has been included in the UN Intangible Cultural Heritage.},
  volume = {46},
  number = {16},
  pages = {4238-4243},
  issn = {10015302 (ISSN)},
  doi = {10.19540/j.cnki.cjcmm.20210520.703},
  note = {Publisher: Zhongguo Zhongyi Yanjiuyuan},
}