目的:通过网络药理学和分子对接方法，预测顾步汤治疗糖尿病足(DF)的作用机制。方法:通过TCMSP数据库获取顾步汤各中药有效成分并预测其作用靶点；通过检索TTD数据库和CTD数据库筛选DF的靶点，并将成分靶点与疾病靶点取交集得到关键靶点；通过STRING数据库构建蛋白-蛋白相互作用(PPI)网络；运用Cytoscape 3.7.2软件构建中药-成分-靶点-疾病网络图得到核心成分与靶点；通过ClueGO插件对关键靶点进行富集分析。利用Auto Dock Vina程序对核心成分和靶点进行分子对接验证。结果:获得顾步汤93个有效成分，163个潜在靶点。DF673个靶点，富集分析得到160条生物过程和70条通路。分子对接结果显示核心成分与靶点之间具有较好的结合活性。顾步汤治疗DF可能与AGERAGE信号通路、TNF信号通路、VEGF信号通路、IL-17信号通路、TLR信号通路等多条通路相关。结论:顾步汤可能通过“多成分-多靶标-多通路”的调节特性，发挥抗炎、抗氧化应激、免疫调节等功能，达到治疗DF的作用。
Study on Mechanism of Gubu Decoction in Treatment of Diabetic Foot Based on Network Pharmacology and Molecular Docking
TANG Wei-he,LIU Xiang,ZHANG Yue
Abstract:
Objective To predict the mechanism of Gubu Decoction in the treatment of diabetic foot (DF) by network pharmacology and molecular docking methods. Methods The effective components of all Chinese herbal medicines of Gubu Decoction were obtained by TCMSP database and their target points were predicted. The target points of DF were screened by searching TTD database and CTD database, and the key targets were obtained by intersection of component target and disease target. Protein protein interaction (PPI) network was constructed by string database. The network diagram of “traditional Chinese Medicine - component - target disease” was constructed by using Cytoscape 3.7.2 software to obtain the core components and targets; The key targets were enriched and analyzed by ClueGO plug-in. Auto Dock Vina program was used to verify the molecular docking of core components and targets. Results 93 effective components and 163 potential targets were obtained. Df 673 targets, 160 biological processes and 70 pathways were obtained by enrichment analysis. Molecular docking results showed that the core component had good binding activity with the target. Gubu decoction may be related to AGE-RAGE signaling pathway, TNF signaling pathway, VEGF signaling pathway, IL-17 signaling pathway and TLR signaling pathway in the treatment of DF. Conclusion Gubu decoction may play the role of anti-inflammatory, anti oxidative stress, immune regulation and other functions in the treatment of DF through the regulatory characteristics of“multi-component, multi-target and multi-channel”.
