Lu Guan-Zheng, Yang Yan-Jun, Zhu Mao-Mao, Liu Jun, Zhao Jing, Jia Xiao-Bin, Zhu Xiang-Jun, Feng Liang
State Key Laboratory of Natural Medicine Active Components and Pharmacodynamics, School of Traditional Chinese Pharmacy,China Pharmaceutical University Nanjing 211198, China.
Jiangsu Key Laboratory of Pediatric Chinese Medicine and Characteristic Preparations, Jumpcan Pharmaceutical Co., Ltd. Taixing 225400, China.
Zhongguo Zhong Yao Za Zhi. 2022 Nov;47(21):5717-5734. doi: 10.19540/j.cnki.cjcmm.20220614.302.
This study aimed to forecast the main active components of Xiaoer Chiqiao Qingre Granules(XECQ) in the treatment of children with acute upper respiratory tract infection by UPLC-MS, network pharmacology, molecular docking and cell biology, and explore the mechanism of action, so as to provide certain reference for the research on its pharmacodynamics substances and mechanism of action. The main chemical components of XECQ were comprehensively analyzed by UPLC-Q-TOF-MS combined with UNIFI platform. According to the MS1 and MS2 data of XECQ, comparison and identification were carried out in combination with reference substances and reference articles. On this basis, the chemical components of XECQ were targeted and enriched by network pharmacology, to screen the main pharmacodynamic substances of XECQ in the treatment of acute upper respiratory tract infection in children and discuss the mechanism of action. In addition, the binding degree of core targets and main active components was verified by molecular docking. The results revealed that 202 compounds were identified from XECQ, among which 22 were the main active components, including obovatol, dihydroartemisinin, and longikaurin A. Enrichment analysis of the key target pathways showed that XECQ played its role in the treatment of children with acute upper respiratory tract infection mainly by regulating PI3K/Akt signaling pathway and MAPK signaling pathway. In the experimental verification by Western Blot(WB), it was found that XECQ significantly inhibited the expression of PI3K and Akt, which was consistent with the prediction results of network pharmacology. In conclusion, the potential pharmacodynamic substances of XECQ were obovatol, dihydroartemisinin, longikaurin A and other 19 active components. It treated children with acute upper respiratory tract infection by regulating the PI3K/Akt signaling pathway.
本研究旨在通过超高效液相色谱-质谱联用（UPLC-MS）、网络药理学、分子对接和细胞生物学方法预测小儿豉翘清热颗粒（XECQ）治疗小儿急性上呼吸道感染的主要活性成分，并探讨其作用机制，为其药效物质及作用机制研究提供一定参考。采用UPLC-Q-TOF-MS结合UNIFI平台对XECQ的主要化学成分进行综合分析。根据XECQ的MS1和MS2数据，结合对照品和参考文献进行比对鉴定。在此基础上，通过网络药理学对XECQ的化学成分进行靶向富集，筛选XECQ治疗小儿急性上呼吸道感染的主要药效物质并探讨其作用机制。此外，通过分子对接验证核心靶点与主要活性成分的结合程度。结果显示，从XECQ中鉴定出202种化合物，其中22种为主要活性成分，包括倒卵叶杨梅素、双氢青蒿素和长叶贝壳杉烯酸A。关键靶标通路富集分析表明，XECQ治疗小儿急性上呼吸道感染主要通过调节PI3K/Akt信号通路和MAPK信号通路发挥作用。在蛋白质免疫印迹法（WB）实验验证中，发现XECQ显著抑制PI3K和Akt的表达，与网络药理学预测结果一致。综上所述，XECQ的潜在药效物质为倒卵叶杨梅素、双氢青蒿素、长叶贝壳杉烯酸A等19种活性成分，其通过调节PI3K/Akt信号通路治疗小儿急性上呼吸道感染。
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