TY - JOUR
KW - article
KW - databases
KW - Factual
KW - Drugs
KW - Chinese Herbal
KW - Humans
KW - Inflammation
KW - Knee osteoarthritis
KW - Molecular Docking Simulation
KW - Molecular docking
KW - Network pharmacology
KW - Osteoarthritis
KW - knee
KW - Tibetan medicated bath
KW - bone atrophy
KW - bone mineralization
KW - detection algorithm
KW - drug mechanism
KW - factual database
KW - herbaceous agent
KW - human
KW - immunoglobulin enhancer binding protein
KW - inflammation
KW - interleukin 1 receptor blocking agent
KW - interleukin 1beta
KW - interleukin 6
KW - knee osteoarthritis
KW - molecular docking
KW - oxidation reduction reaction
KW - plant medicinal product
KW - prostaglandin synthase
KW - protein protein interaction
KW - systems pharmacology
KW - tumor necrosis factor
KW - unclassified drug
AU - Sang Geng
AU - Jing Ma
AU - Yue Ren
AU - Ba-Jia Gong
AU - Rang-Nan-Jia Cai
AU - Gong-Yu Li
AU - Zhu Dun
AU - Yan-Ling Zhang
AB - 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.
DO - 10.19540/j.cnki.cjcmm.20210520.703
M1 - 16
N1 - Publisher: Zhongguo Zhongyi Yanjiuyuan
N2 - 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.
SP - 4238
EP - 4243
TI - Mechanism of Wuwei Ganlu in treatment of knee osteoarthritis: a study based on network pharmacology and molecular docking.
VL - 46
SN - 10015302 (ISSN)
ER -