基于网络药理学及分子对接的养血祛风止痛颗粒的作用机制研究及关键成分的验证
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萧钺，魏成龙，柳柳，皮聪颖，刘翀
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1.湖南方盛制药股份有限公司，湖南长沙，410221
2.中南大学湘雅药学院，湖南长沙，400013
3.湖南女子学院，湖南长沙，410000
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摘要：目的 本研究旨在通过网络药理学和分子对接技术探讨养血祛风止痛颗粒对紧张型头痛（TTH）的作用机制，筛选其关键活性成分，并验证这些成分与TTH 相关靶点的相互作用。方法 首先，通过TCMSP、ADMETLAB 3.0、Swissadme 等数据库对养血祛风止痛颗粒中的化合物进行筛选，得到129 种潜在活性成分，进一步通过SwissTargetPrediction 预测其靶点。接着，利用GeneCard、Disgenet 和OMIM数据库收集TTH 相关靶点，构建化合物-靶点网络，并使用PPI 网络分析筛选出核心靶点。GO 和KEGG富集分析揭示养血祛风止痛颗粒通过多个生物过程和信号通路发挥作用。最后，采用分子对接技术验证关键成分与核心靶点的结合能力。结果 研究结果发现养血祛风止痛颗粒的关键靶点为KCNQ2、SCN2A、EPHX2、HTR1B、CYP17A1 和CHRM1，关键核心成分为4-acetyl-12-senecioyl-2E,8Z,10Eatractylentriol、华良姜素、3,9-二甲氧基紫檀碱、7-甲氧基-2-甲基异黄酮和汉黄芩素。其中4-acetyl-12-senecioyl-2E,8Z,10E-atractylentriol 与多种关键受体具有最显著的亲和能力。结论 研究结果表明，养血祛风止痛颗粒通过多成分、多靶点协同作用，在治疗TTH 中具有潜在的疗效。
关健词：养血祛风止痛颗粒；紧张型头痛；作用机制；关键成分；网络药理学；分子对接
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Study on the Mechanism of Yangxue Qufeng Zhitong Granules Based on Network Pharmacology and Molecular Docking, with Validation of Key Components
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Xiao Yue,Wei Chenglong,Liu Liu,Pi Congying,Liu Chong
1. Hunan Fangsheng Pharmaceutical Co., Ltd. Changsha Hunan 41022，China
2. Xiangya School of Pharmaceutical Sciences, Central South University, Changsha Hunan 400013，China
3.Hunan Women’s University, Changsha Hunan 410000，China
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Abstract：Objective This study aimed to explore the mechanism of Yangxue Qufeng Zhitong Granules (YXQFZT) in treating tension-type headache (TTH) using network pharmacology and molecular docking, screen its key active components, and validate their interactions with TTH-related targets. Methods First, compounds in YXQFZT were screened via databases (TCMSP, ADMETLAB 3.0, SwissADME) to identify 129 potential active components. SwissTargetPrediction was used to predict their targets. TTH-related targets were collected from GeneCard, DisGeNET, and OMIM databases. A compound-target network and PPI network were constructed to identify core targets. GO and KEGG enrichment analyses revealed biological processes and signaling pathways involved. Finally, molecular docking was performed to validate binding affinities between key components and core targets. Results Key targets included KCNQ2, SCN2A, EPHX2, HTR1B, CYP17A1, and CHRM1. Critical components were 4-acetyl-12-senecioyl-2E,8Z,10Eatractylentriol, galangin, 3,9-dimethoxycoumestrol, 7-methoxy-2-methylisoflavone, and wogonin. Among these, 4-acetyl-12-senecioyl- 2E,8Z,10E-atractylentriol exhibited the strongest binding affinity with multiple receptors. Conclusion YXQFZT exerts potential therapeutic effects on TTH through multi-component and multi-target synergistic mechanisms.
Keywords : Yangxue Qufeng Zhitong Granules； tension-type headache； mechanism of action； key components； network pharmacology； molecular docking
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