Study on the Mechanism of Action of Body Pain and Blood Stasis Expelling Tang in the Treatment of Bone Metastasis Cancer Pain Based on Network Pharmacology and Molecular Docking Prediction
Year: 2025
Type: article
Abstract: 目的：通过网络药理学和分子对接研究身痛逐瘀汤治疗骨转移癌痛的作用机制。方法：通过TCMSP和BATMAN-TCM获取身痛逐瘀汤活性成分及对应靶点，在GeneCards、Open Targets Platform数据库搜索骨转移癌痛相关靶点，对药物靶点和疾病靶点整合，获取交集靶点。通过Cytoscape 3.8.2构建“药物–成分–靶点–疾病”网络。借助STRING数据库构建疾病靶点蛋白质互作网络图(PPI)。将STRING输出的PPI文件导入Cytoscape 3.8.2软件，并利用MCODE插件进行分析2次分析，得到核心靶点。利用R语言工具包org.Hs.eg.db和ClusterProfiler对数据进行GO和KEGG富集分析。最后运行AutoDock Vina进行分子对接。结果：通过筛选得到身痛逐瘀汤活性成分267个，靶点1367个；骨转移癌痛相关靶点1070个；药物与疾病的交集靶点280个。其中IL10、IL6、TNF、IFNG、IL8是身痛逐瘀汤治疗骨转移癌痛的关键靶点，主要涉及PI3K-Akt、HIF-1、IL-17、细胞凋亡、TNF等信号通路。分子对接结果显示身痛逐瘀汤活性化合物姜黄素、薯蓣皂苷与IL10、IFNG等关键靶点具有较高结合能力。结论：身痛逐瘀汤可通过多成分、多靶点、多通路的协同作用来治疗骨转移癌痛。Objective: Using network pharmacology and molecular docking techniques, this study aims to explore the therapeutic mechanism of Body Pain and Blood Stasis Relieving Tang in alleviating bone metastatic cancer pain. Methods: We obtained the active ingredients and corresponding targets of Body Pain and Blood Stasis Relieving Tang through TCMSP and BATMAN-TCM, and searched the GeneCards and Open Targets Platform databases for targets related to bone metastatic cancer pain, and then integrated this study utilized Cytoscape 3.8.2 to establish a “drug - component - target - disease” network. Additionally, it employed the STRING database to create a protein-protein interaction (PPI) network for disease-related targets. The PPI file output from STRING was imported into Cytoscape 3.8.2 and analyzed twice with the MCODE plug-in to obtain the core targets. The data were analyzed for GO and KEGG enrichment using the R language toolkit org.Hs.eg.db and ClusterProfiler. Finally, AutoDock Vina was run for molecular docking. Results: 267 active ingredients and 1,367 targets of Body Pain and Blood Stasis Expelling Tang were obtained through screening; 1,070 targets related to bone metastasis cancer pain; and 280 targets of drug-disease intersection. Among them, IL10, IL6, TNF, IFNG, and IL8 are the key targets for the treatment of bone metastatic cancer pain, mainly involving the signaling pathways of PI3K-Akt, HIF-1, IL-17, apoptosis, and TNF. The molecular docking results showed that curcumin and diosgenin, the active compounds of Body Pain and Blood Stasis Relieving Tang, had high binding ability to IL10 and IFNG. Conclusion: Body Pain and Blood Stasis Relieving Tang can treat bone metastasis cancer pain through the synergistic effect of multi-components, multi-targets and multi-pathways.
Source: Advances in Clinical Medicine
Author: 睿涵 祁
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W4410901618