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| LC-MS联合单细胞测序分析探讨参苓白术散治疗原发性骨质疏松症的作用机制 |
| Study on the mechanism of Shenling Baizhu San in the treatment of primary osteoporosis based on liquid chromatography-mass spectrometry and single-cell RNA sequencing analysis |
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| DOI：10.3969/j.issn.1006-7108.2023.10.011 |
| 中文关键词: 原发性骨质疏松症 参苓白术散 液质联用技术 单细胞测序分析 虚拟分子对接 |
| 英文关键词:primary osteoporosis Shenling Baizhu San LC-MS single-cell RNA sequencing analysis virtual molecular docking |
| 基金项目:广东省基础与应用基础研究面上项目（2023A1515012615）；国家自然科学基金面上项目（82074462） |
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| 中文摘要: |
| 目的 利用液质联用技术（LC-MS）以及单细胞转录组分析，研究参苓白术散作用于原发性骨质疏松症（primary osteoporosis，POP）的潜在分子机制。方法 采用LC-MS鉴定参苓白术散的化学成分，并预测其作用靶点。同时，获取POP相关的转录谱以及单细胞测序数据，分析其差异表达基因（differentially expressed genes，DEGs）和细胞亚群，进一步对DEGs进行加权基因共表达网络分析（WGCNA），得到POP的枢纽基因，并构建参苓白术散-POP核心靶点网络。最后，对化学成分及其核心靶点进行虚拟分子对接验证。结果 LC-MS鉴定筛选后共得到10个化学成分，并得到414个潜在作用靶点。差异化及WGCNA分析分别得到843个POP-DEGs和1 976个枢纽靶点，联合分析后得到19个核心靶点。此外，POP骨髓血样本中存在巨噬细胞、单核细胞、T细胞、B细胞等免疫细胞。富集结果表明核心靶点涉及细胞衰老、破骨细胞分化、MAPK信号通路等。最后，虚拟分子对接结果显示鉴定成分与POP核心靶点能形成稳定对接。结论 参苓白术散能通过多成分、多靶点、多细胞及多通路调控细胞衰老、免疫功能及破骨分化等作用治疗POP。 |
| 英文摘要: |
| Objective To demonstrate the major components and molecular mechanism of Shenling Baizhu San in treating primary osteoporosis by using LC-MS and single-cell RNA sequencing analysis. Methods LC-MS technology was used to identify the components of Shenling Baizhu San and its targets were predicted. The transcriptome and scRNA data related to POP were obtained, the differentially expressed genes (DEGs) and cell subpopulations were analyzed, and weighted gene co-expression network analysis (WGCNA) was further performed on DEGs to obtain the hub genes and construct PPI network. Finally, virtual molecular docking was used to verify the components and core targets. Results After LC-MS identification and screening, 10 components and 414 potential targets were obtained. Differential and WGCNA analysis respectively obtained 843 POP-DEGs and 1976 hub targets, and 19 core targets were obtained. Single-cell sequencing analysis found that Macrophage, Monocyte, T cells, B cellexisted in POP sample. The enrichment results showed that the core targets were involved in cellular senescence, osteoclast differentiation, MAPK signaling pathway. Finally, the virtual molecular docking results showed that the identified components could form a stable docking with the POP core targets. Conclusion Shenling Baizhu San can regulate cell senescence, immune function and osteoclastic differentiation through multiple components, multiple targets, multiple cells and multiple pathways to treat POP. |
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