目的 探索托里消毒散精简方中黄芪、当归、白芷、皂角刺4味中药促糖尿病创面愈合的药物成分及其潜在分子作用机制。方法 采用UPLC-Q-TOF/MS在正、负离子模式下对方中的药物成分进行分析，分子对接技术对药物作用的靶蛋白进行预测，Uniprot、KEGG等相关数据库对靶蛋白功能及通路进行注释，利用Cytoscape软件构建药物成分-靶点-功能网络图。结果 在正、负离子模式下从托里消毒散精简方醇提物中共鉴定出包含黄酮、皂苷、香豆素、甾体类及萜类成分的28个化合物。通过对分子对接的结果分析发现17个化合物可与17个靶蛋白相互作用，成分-靶点关系共计210对。其中与免疫调节相关的靶点5个，与抗菌、抗炎作用相关的靶点6个，与细胞分化相关的靶点6个，与细胞迁移相关的靶点10个，与血管新生相关的靶点6个，与上皮生长因子刺激相关的靶点2个，与血管的舒张功能相关的靶点6个，与雌激素相关的靶点2个。结论 托里消毒散精简方中含有的黄酮、皂苷、香豆素、甾体类及萜类成分可通过调节NF-κB、MAPK、PI3K、ERK2等靶点进而调节NF-κB、PI3K/Akt/eNOS、MAPK等相关信号通路，从而共同产生抗菌、抗炎、免疫调节及促血管新生等生物学效应。

Objective To investigate the active ingredients and molecular mechanism of Astragalus membranaceus var. mongholicus, Angelica sinensis, Angelicae dahurica, and Gleditsia sinensis in Tuoli Xiaodu Powder in promoting of diabetic wound healing. Methods UPLC-Q-TOF/MS in positive and negative ion modes was applied to analyze the components in the ethanol extract from Tuoli Xiaodu Powder. Molecular docking technology was used to predict the targets proteins of these components. The function and pathway annotations of target proteins were performed through relevant databases such as Uniprot and KEGG. The drug components-target-function diagram was constructed using Cytoscape software. Results Twenty-eight compounds containing flavonoids, saponins, coumarins, alkaloids, and triterpenoids were identified in positive and negative ion modes. Among these compounds, 17 compounds could interact with 17 target proteins, and there were 210 pairs of component-target relationships by analyzing the results of molecular docking. Among them, five targets were related to immune regulation, six targets were related to antibacterial and anti-inflammatory effects, six targets were related to cell differentiation, 10 targets were related to cell migration, six targets were related to angiogenesis, two targets were related to stimulation of epithelial growth factor, six targets were related to vasodilation, and two targets were related to estrogen. Conclusion The flavonoids, saponins, coumarins, steroids, and triterpenoids contained in the simplified formula possess many biological effects such as antibacterial, anti-inflammatory, immune regulation, and angiogenesis. These functions may be related to its modulation of NF-κB, PI3K/Akt/eNOS, and MAPK pathway through regulating NF-κB, MAPK, PI3K, and ERK2 targets.

国家自然科学基金资助项目（81273916）