药学学报, 2022, 57(5): 1477-1485
引用本文:
吕恬仪, 刘亚楠, 任越, 徐裕彬, 张媛, 魏胜利, 张燕玲. 基于特征图谱及网络药理学的大柴胡汤质量标志物研究[J]. 药学学报, 2022, 57(5): 1477-1485.
LÜ Tian-yi, LIU Ya-nan, REN Yue, XU Yu-bin, ZHANG Yuan, WEI Sheng-li, ZHANG Yan-ling. Study on Q-markers of Da Chaihu decoction based on specific chromatogram and network pharmacology[J]. Acta Pharmaceutica Sinica, 2022, 57(5): 1477-1485.

基于特征图谱及网络药理学的大柴胡汤质量标志物研究
吕恬仪1, 刘亚楠1, 任越1, 徐裕彬3, 张媛2, 魏胜利2*, 张燕玲1*
1. 北京中医药大学中药学院, 国家中医药管理局中药信息工程重点实验室, 北京 102488;
2. 中药材规范化生产教育部工程研究中心, 北京 102488;
3. 河北橘井药业有限公司, 河北 安国 071000
摘要:
大柴胡汤临床应用广泛、疗效确切,为治疗胆囊炎的经典方剂。然而其成分多样、作用复杂,传统质控指标难以反映其整体功效。因此本研究基于特征图谱和网络药理学预测大柴胡汤质量标志物,以期对大柴胡汤整体质量进行有效控制。研究首先利用虚拟筛选技术获得35个大柴胡汤潜在药效成分。其次采用高效液相色谱-二极管阵列检测器(HPLC-DAD)建立15批大柴胡汤的特征图谱,结合对照品,指认化学成分。初步将芍药内酯苷、芍药苷、柚皮苷、橙皮苷、新橙皮苷、黄芩苷、汉黄芩苷、柴胡皂苷b2、柴胡皂苷b1定为大柴胡汤潜在质量标志物。最后利用网络药理学技术手段,构建“成分-靶点-通路-生命过程”网络图,探究其治疗胆囊炎的作用机制,进而明确质量标志物的准确性。结果显示潜在质量标志物可作用于多靶点从而达到抗炎、调节代谢等目的,进而联合治疗胆囊炎。质量标志物与大柴胡汤主要药理作用吻合,可表征大柴胡汤的整体功效。该研究结合特征图谱及网络药理学,挖掘大柴胡汤的质量标志物,为大柴胡汤的质量控制及评价提供依据。
关键词:    大柴胡汤      质量标志物      虚拟筛选      特征图谱      网络药理学     
Study on Q-markers of Da Chaihu decoction based on specific chromatogram and network pharmacology
LÜ Tian-yi1, LIU Ya-nan1, REN Yue1, XU Yu-bin3, ZHANG Yuan2, WEI Sheng-li2*, ZHANG Yan-ling1*
1. Key Laboratory of TCM Information Engineering, National Administration of Traditional Chinese Medicine, School of Chinese Material Medica, Beijing University of Chinese Medicine, Beijing 102488, China;
2. Engineering Research Center of Standardized Production of Chinese Medicinal Materials, Ministry of Education, Beijing 102488, China;
3. Hebei Jujing Pharmaceutical Co., Ltd., Anguo 071000, China
Abstract:
Da Chaihu decoction is a classic prescription for the treatment of cholecystitis that is widely used in clinical practice, and has a definite curative effect. However, due to its diverse components and complex functions, the traditional indexes fail to capture its overall efficacy. Therefore, this study analyzed and predicted the quality markers (Q-markers) of Da Chaihu decoction based on specific chromatogram and network pharmacology to provide a reference for the comprehensive control of the quality. The study obtained 35 potential practical components of Da Chaihu decoction through virtual screening. The specific chromatogram of 15 batches of Da Chaihu decoction was established by HPLC-DAD with neohesperidin as a reference. Compared with the chromatographic peaks and the reference substance, the chemical components were assigned to predict the nine components of albiflorin, paeoniflorin, naringin, hesperidin, neohesperidin, baicalin, wogonoside, saikosaponin b2, saikosaponin b1 as Q-markers of Da Chaihu decoction. Finally, the network of the "components-key targets-signal pathways-biological processes" was constructed by network pharmacology to explore the mechanism of Da Chaihu decoction in treating cholecystitis to clarify the accuracy of Q-markers. The results indicated that potential Q-markers could act on multiple targets to regulate inflammatory and metabolism, and then combine to treat cholecystitis. Q-markers could combine with the pharmacologic action of Da Chaihu decoction, which could elucidate the overall efficacy of Da Chaihu decoction. This study explored the Q-markers of Da Chaihu decoction combined with the specific chromatogram and network pharmacology, which provided a basis for the quality control and evaluation of Da Chaihu decoction.
Key words:    Da Chaihu decoction    quality marker    virtual screening    specific chromatogram    network pharmacology   
收稿日期: 2021-12-15
DOI: 10.16438/j.0513-4870.2021-1800
基金项目: 北京市科学技术委员会基金资助项目(Z201100005420005).
通讯作者: 张燕玲,Tel:13810778920,E-mail:zhangyanling@bucm.edu.cn;魏胜利,Tel:13683336930,E-mail:weishengli@bucm.edu.cn
Email: zhangyanling@bucm.edu.cn;weishengli@bucm.edu.cn
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