目的 采用网络药理学联合分子对接技术来探索骨仙片治疗骨质增生的活性成分和作用机制。方法 采用TCMSP、BATMAN-TCM、GeneCards等数据库分别收集骨仙片的成分和靶点，以及骨质增生靶点。采用Cytoscape软件和STRING数据库绘制骨仙片治疗骨质增生的“成分-靶点”网路图和交集靶点的蛋白相互作用（PPI）图。对骨仙片治疗骨质增生的交集靶点进行基因本体（GO）和京都基因与基因组百科全书（KEGG）富集分析。采用分子对接技术验证骨仙片治疗骨质增生的核心成分和主要靶点的结合强度。结果 骨仙片治疗骨质增生的活性成分主要有小檗碱、汉黄芩素、黄芩素、黄芩苷、粉防己碱、柚皮素、梓醇等。通过筛选得到骨仙片治疗骨质增生的交集靶点有56个，主要包括主要的靶点有免疫炎症因子前列腺素内过氧化物合成酶2（PTGS2）、过氧化物酶体增生激活受体γ（PPARG）、V-Rel网状内皮增生病毒癌基因同源物A（RELA）、核因子-κB（NF-κB）1、Toll样受体4（TLR4）；细胞凋亡因子抑癌因子TP53、信号转导和转录激活因子3（STAT3）、Smad同源物3（SMAD3）；缺氧诱导因子（HIF-1A）等。骨仙片治疗骨质增生主要通过调控Th17细胞分化、脂肪细胞因子信号通路、Th1和Th2细胞分化和B细胞受体信号通路。通过分子对接证实骨仙片的活性成分与骨质增生靶点有较强的对接活性。结论 骨仙片的活性成分可能通过调控炎症和凋亡相关的靶点和通路发挥治疗骨质增生的作用。

Objective To investigate the active components and mechanism of Guxian Tablets in treatment of osteophyte formation by network pharmacology combined with molecular docking technology. Methods TCMSP, BATMAN-TCM, GeneCards, and other databases were used to collect the components and targets of Guxian Tablets, as well as the targets of osteophyte formation. Cytoscape software and STRING database were used to draw the network diagram of active components and intersection targets Guxian Tablets in treatment of osteophyte formation, and the protein interaction diagram of intersection targets. GO and KEGG enrichment analysis were carried out on the intersection targets of Guxian Tablets in treatment of osteophyte formation. Molecular docking technology was used to verify the binding strength of the core components and targets Guxian Tablets in treatment of osteophyte formation. Results Berberine, wogonin, baicalein, baicalin, tetrandrine, naringenin, and catalpol were the main active ingredients of Guxian Tablets in treatment of osteophyte formation. A total of 56 intersection targets of Guxian Tablets in treatment of osteophyte formation were screened, mainly including immune inflammatory factors PTGS2, PPARG, RELA, NF-κB 1, TLR4, apoptotic factors TP53, STAT3, SMAD3, hypoxia inducible factor HIF-1A. Guxian tablets in treatment of osteophyte formation by regulating the Th17 cell differentiation, adipocytokine signaling pathway, Th1 and Th2 cell differentiation, B cell receptor signaling pathway. The core active components of Guxian Tablets were confirmed to have good docking activity with the targets of osteophyte formation by molecular docking. Conclusion The active components of Guxian Tablets may play a role in treatment of osteophyte formation by regulating targets and pathways related to inflammation and apoptosis.

R287.2

新疆医科大学第一附属医院2023年度“青年科研启航”专项基金（2023YFY-QKQN-13）