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2022, Vol. 26 ›› Issue (2): 197-204Pharmacological mechanism of Shenling Baizhu San in the treatment of knee osteoarthritis based on network pharmacology and molecular dockingLi Anan1, Jiang Tao2, Zhan Min3, Cai Yuning2, Song Min1, Li Congcong1, Lin Wenzheng2, Zhang Jiayuan1, Liu Wengang2
Abstract: BACKGROUND: Shenling Baizhu San is one of the representative prescriptions for strengthening the spleen and removing dampness, which has good anti-inflammatory and immunomodulatory effects. In recent years, we have found positive effect of Shenling Baizhu San in patients with early and mid-stage knee osteoarthritis in clinical practice, but the specific molecular mechanism is still unclear. OBJECTIVE: To explore the pharmacological mechanism of Shenling Baizhu San in the treatment of knee osteoarthritis through network pharmacology and molecular docking. METHODS: The TCMSP and TCMID databases were used to collect the active ingredients and their targets of Shenling Baizhu San. The GenneCards and OMIN-NCBI databases were used to obtain the KOA targets. STRING and Cytoscape were used to construct the drug-active chemical ingredient-core target network and the protein-protein interaction (PPI) analysis. Gene oncology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses were carried out. AutoDockTools was used to predict molecular docking between important active ingredients and core targets. RESULTS AND CONCLUSION: A total of 109 active pharmaceutical chemical components of Shenling Baizhu San were screened, and the important components included luteolin, kaempferol, β-sitosterol, etc. Among them, there were 97 intersecting targets with diseases, and the core targets were PTGS2, CASP3, AKT1, MAPK1, MAPK8, TP53, EGFR, etc. The results of molecular docking showed that kaempferol and β-sitosterol could target and regulate CASP3, AKT1, and PTGS2. GO analysis showed that the mechanism mainly involved biological processes such as oxidative stress, lipopolysaccharide, nutritional level, muscle cell proliferation, oxygen level, etc. The results of KEGG analysis showed that PI3K-Akt, tumor necrosis factor, interleukin-17 and Th17 cell pathways were the main signaling pathways. In summary, Luteolin, kaempferol, β-sitosterol, and other active ingredients in Shenling Baizhu San can treat knee osteoarthritis by inhibiting inflammation, regulating apoptosis, and reducing oxidative stress. Key words:Shenling Baizhu San, knee osteoarthritis, network pharmacology, molecular docking, signaling pathway, inflammation, apoptosis, oxidative stress |