The potential mechanism of Bu Shen Zhuang Jin Decoction in the treatment of anti-osteoporosis based on mass spectrometry analysis-network pharmacology-molecular docking

Abstract

Abstract Background To investigate the potential mechanism of Bu Shen Zhuang Jin Decoction(BSZJD) in the treatment of anti-osteoporosis based on mass spectrometry analysis-network pharmacology-molecular docking.Methods We used Waters Synapt G2-Si Qtof high-resolution mass spectrometry and Unifi software to analyze the chemical constituents of BSZJD. Querying the targets of ingredients through the Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicines (BATMAN-TCM). GeneCards, OMIM databases were searched for osteoporosis targets. Venny online analysis tool was used to obtain ingredients-disease common targets, construct drug-ingredient-target-disease network by Cytoscape software, and screen core ingredients based on node degree value. Based on disease-ingredient common targets, STRING database and Cytoscape software constructed protein-protein interaction networks and assigned core targets based on node degree value. Metascape was analyzed for GO and KEGG enrichment. The main ingredients and core targets were molecularly docked and the results were visualized by Pymol.Results There are 107 active ingredients in BSZJD. AKT1, ALB, INS, IL6, and TNF were from the 157 targets identified by the protein-protein interaction network. The PI3K-AKT and osteoclast differentiation signaling pathways were identified as possible anti-osteoporosis pathways by the enrichment analysis. Molecular docking confirms that the core ingredients and the core targets have strong binding capability.Conclusion Through mass spectrometry analysis-network pharmacology-molecular docking, we speculate that the BSZJD may play an anti-osteoporotic role by modulating the PI3K/AKT and osteoclast differentiation signaling pathways, which may provide a new idea for the treatment of osteoporosis.