目的 基于生物合成途径及网络药理学理念，从“化学成分-靶点”角度对羌活具有抗炎作用的质量标志物(qualitymarker，Q-Marker)进行预测，建立基于Q-Marker的羌活药材质量评价方法。方法 首先通过生物合成途径筛选可能的Q-Marker；其次采用中药系统药理学数据库与分析平台(traditional Chinese medicine systems pharmacology，TCMSP)预测和筛选羌活的化学成分及潜在作用靶点，然后在人类基因数据库Genecards及OMIM中检索抗炎相关靶基因，利用Cytoscape软件构建“成分-靶点”网络模型，筛选出羌活抗炎作用的Q-Marker；再次采用分子对接技术对筛选出的化合物与靶点(PTGS2)进行对接；最后采用UHPLC同时测定来自不同基原和不同产地的羌活的Q-Marker以评价其资源品质；结果 紫花前胡苷、香叶木苷、佛手柑内酯、羌活醇、异欧前胡素等化合物是羌活抗炎作用的主要活性物质，可作为Q-Marker的主要选择。分子对接结果证实紫花前胡苷、香叶木苷、佛手柑内酯、羌活醇、异欧前胡素等Q-Marker与PTGS2水解酶的结合能低，构象稳定。建立了基于UHPLC-DAD测定羌活Q-Marker的方法，15批不同基原和产地的样品，紫花前胡苷质量分数为0.05～14.84 mg/g，香叶木苷质量分数0.04～3.88 mg/g，佛手柑内酯质量分数为0.07～0.32 mg/g，羌活醇质量分数为0.10～16.76 mg/g，异欧前胡素质量分数为0.20～7.99 mg/g。结论 基于生物合成途径、网络药理、分子对接和UHPLC预测并分析羌活抗炎Q-Marker的方法科学、可行，为羌活的质量标准提升和资源品质评价提供新思路。

Objective A component-target method was developed to predict anti-inflammatory quality markers (Q-Marker) and evaluate the quality of Qianghuo (Notopterygii Rhizoma et Radix) based on the concept of biosynthetic pathway and network pharmacology. Methods The biosynthetic pathway was used to predicting potential Q-Markers. The component and potential targets of Notopterygii Rhizoma et Radix were predicted and screened by traditional Chinese medicine systems pharmacology (TCMSP). Then, the Genecards and OMIM databases were used to search anti-inflammatory target genes. The component-target network was built with Cytoscape software to screen the anti-inflammatory Q-Markers. Then, molecular docking technology was used to dock the selected compounds with the target (PTGS2). Finally, Q-Markers of Notopterygii Rhizoma et Radix from different base sources and producing areas were simultaneously determined by UHPLC to evaluate their resource quality. Results Nodakenin, diosmin, bergapten, notopterol and isoimperatorin were the main active compounds with anti-inflammatory action of Notopterygii Rhizoma et Radix was established, which can be used as the main selection of Q-Markers. The results of molecular docking showed that the binding energy between Q-Markers and PTGS2 was low and conformation was stable. Fifteen batches of samples from different base sources and producing areas were investigated. The content respectively was 0.05—14.84 mg/g in nodakenin, 0.04—3.88 mg/g in diosmin, 0.07—0.32 mg/g in bergapten, 0.10—16.76 mg/g in notopterol and 0.20—7.99 mg/g in isoimperatorin. Conclusion It was scientific and reasonable to predict the anti-inflammatory Q-Markers of Notopterygii Rhizoma et Radix based on biosynthetic pathway, network pharmacological and molecular docking. The study provides new method for improving of quality standard and the quality evaluation of Notopterygii Rhizoma et Radix.

R286.2

国家重点研发计划课题(2019YFC1712503)；四川省科技厅区域创新合作项目(20QYCX0106)；西南民族大学中央高校基本科研业务专项基金项目(2021HQZZ01)；西南民族大学中央高校基本科研业务费专项资金优秀学生培养工程项目(2021NYYXS15)