基于网络药理学及分子对接技术探讨黄芪甲苷治疗骨质疏松的作用机制研究
Mechanism of Astragaloside Intervention in Osteoporosis Based on Network Pharmacology and Molecular Docking Technology

目的：采用网络药理学及分子对接方法探讨黄芪甲苷治疗骨质疏松的作用机制。方法：通过文献研究及Swiss数据库筛选得到黄芪甲苷活性成分并分析相关作用蛋白靶点，借助OMIM、GeneCards、DRUG BANK、DisGeNet等数据库分析骨质疏松基因靶点，并取交集；借助STRING数据库及Cytoscape软件构建PPI网络关系并得到黄芪甲苷干预骨质疏松关键靶点；借助metascape数据库进行生物富集分析；使用autodock软件进行核心化合物–蛋白分子对接。结果：得到黄芪甲苷涉及268个蛋白靶点，其中与骨质疏松相关核心靶点为ALB、IGF1、SRC、ESR1等；在分子对接实验中，Affinity平均值为？6.49 kcal·mol^？1，最小值为？13.46 kcal·mol^？1证明黄芪甲苷与核心蛋白有较大结合能；KEGG富集分析结果显示关键通路为AGE-RAGE signaling pathway、FoxO signaling pathway、PI3K-Akt sig-naling pathway等。结论：黄芪甲苷干预骨质疏松依靠多通路、多靶点协调作用，其主要通过ALB、IGF1、SRC、ESR1等蛋白作用与AGE-RAGE signaling pathway、FoxO signaling pathway、PI3K-Akt signaling pathway等通路发挥治疗骨质疏松作用。
Objective: To investigate the mechanism of astragaloside in the treatment of osteoporosis by network pharmacology and molecular docking. Methods: The active ingredients of astragaloside were obtained through literature review and Swiss database screening, and the related protein targets were analyzed. The osteoporosis gene targets were analyzed by OMIM, GeneCards, DRUG BANK, DisGeNet and other databases, and the intersection was selected. The PPI network relationship was constructed by using STRING database and Cytoscape software, and the key targets of astragaloside intervention in osteoporosis were obtained. Bioenrichment analysis was carried out with metascape database. Autodock software was used for core compound-protein molecular docking. Results: Astragaloside involved 268 protein targets, among which the core targets related to osteoporosis were ALB, IGF1, SRC, ESR1, etc. In the molecular docking experiment, the average value of Affinity was ？6.49 kcal·mol^？1, and the minimum value was ？13.46 kcal·mol^？1, indicating that astragaloside had greater binding energy with core protein. KEGG enrichment analysis showed that the key pathways were AGE-RAGE signaling pathway, FoxO signaling pathway, PI3K-Akt signaling pathway, etc. Conclusion: The intervention of astragaloside in osteoporosis depends on multi-pathway and multi-target coordination. It mainly plays a role in the treatment of osteoporosis through the interaction of ALB, IGF1, SRC, ESR1 and other proteins with AGE-RAGE signaling pathway, FoxO signaling pathway, PI3K-Akt signaling pathway and other pathways.