基于网络药理学和分子对接探讨刺老苞防治骨质疏松症的作用机制

目的:基于网络药理学和分子对接探讨刺老苞防治骨质疏松症的作用机制.方法:通过色谱-质谱联用得到刺老苞药材的化学成分信息,然后利用Stitch数据库预测其作用的靶点.应用GeneCards等数据库获取与骨质疏松症相关的疾病靶点.通过去异存同得出两者之间的交集靶点,对交集靶点进行基因本体注释(GO)及通路富集分析(KEGG...

Mechanism of Aralia echinocaulis in Treatment of Osteoporosis Based on Network Pharmacology and Molecular Docking

Objective: Mechanism of Aralia echinocaulis in treatment of osteoporosis based on network pharmacology and molecular docking was discussed. Methods: The chemical components of the Aralia echinocaulis by liquid-phase mass spectrometry were analyzed, Stitch was used to predict the biological macromolecules related to the composition, and the existing targets were collected on DrugBank. GeneCards and other databases were used to obtain targets related to osteoporosis, and the intersection targets between the two were screened out. Gene ontology (GO) enrichment and Genes and Genomes (KEGG) analysis were performed on the intersection targets, and molecular docking was used to verify the predicted core targets and related compounds. Results: After liquid-phase mass spectrometry analysis and database prediction, 159 active ingredients and 525 target points were obtained, and 150 target points were obtained by intersecting with 1636 osteoporosis-related targets. 10 key targets including IL6, AKT1 and MAPK1 were screened out through the protein-protein interaction (PPI) network. GO analysis revealed 578 biological functions, involving gene regulation, cell proliferation and apoptosis, inflammation and so on. KEGG analysis showed 127 pathways, PI3K-Akt signaling pathway, MAPK signaling pathway, and HIF-1 signaling pathway might be key pathways. Diseases such as hepatitis B, tuberculosis, rheumatoid arthritis, and cancer might also indirectly lead to osteoporosis. Molecular docking showed that most components have good docking ability with related targets, indicating that the prediction results have a certain degree of reliability. Conclusion: Multiple effective components of Aralia echinocaulis could prevent and treat osteoporosis by promoting the survival, proliferation and differentiation of osteoblasts and inhibiting bone resorption of osteoclasts. The PI3K-Akt signaling pathway, MAPK signaling pathway and HIF-1 signaling pathway might play an important role in this process, which would provide a reference for the further study of its molecular mechanism and the development of corresponding dietary supplements.