| 基于“性-效-物”的小儿消积止咳口服液质量标志物研究 |
| 投稿时间：2023-08-31 修订日期：2023-09-11 点此下载全文
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| 基金项目:国家自然科学基金重点项目(81830111) |
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| 中文摘要:目的：基于“性-效-物”理论研究原则，确定小儿消积止咳口服液（XEXJ）中的质量标志物（Q-marker）。方法：通过分子对接实验确定化合物的药性（味），运用Schr?dinger2020 Maestro12.4软件进行酸、甘、苦、辛药味受体与相应化合物的分子对接实验。通过网络药理学和体外受体实验确定化合物的药效，利用数据库获取并整合得到化合物和疾病共有靶点，将其输入STRING网络分析平台筛选出核心靶点并进行生物信息学分析，运用Cytoscape构建网络图；通过G蛋白偶联受体和酶活法检测代表性成分对胆碱能受体毒蕈碱3（CHRM3）、肾上腺素受体β2（ADRB2）、肾上腺素受体α1A（ADRA1A）、环氧合酶2（COX-2）受体的作用。结果：分子对接结果表明，有机酸类和香豆素类可能是XEXJ的酸味物质基础；糖类和简单苯丙素类可能是其甘味物质基础；木脂素类、苯乙醇苷类、黄酮类、三萜类可能是其苦味物质基础；生物碱类以及部分黄酮类可能是其辛味物质基础。网络药理学分析发现XEXJ可能通过作用于神经活性配体-受体相互作用（Neuroactive ligand-receptor interaction）、5-羟色胺能突触（Serotonergic synapse）、cGMP-PKG信号通路、（cGMP-PKG signaling pathway）、钙信号通路（Calcium signaling pathway）等90条通路发挥促消化、止咳和解热抗炎功效。功能受体实验结果表明XEXJ清热肃肺、消积止咳的作用机制可能与激活CHRM3、ADRB2受体，抑制ADRA1A、COX-2受体有关。结论：基于“性-效-物”理论采用分子对接、网络药理学和受体实验初步确定了XEXJ发挥药效作用的质量标志物，为其中药材质量控制和作用机制研究提供参考依据。 |
| 中文关键词:小儿消积止咳口服液，药性，药效，质量标志物 |
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| Study on the research of quality marker based on “property-response-component” of Xiao’er Xiaoji Zhike Oral Liquid |
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| Abstract:Objective: To determine the quality markers (Q-marker) in Xiao’er Xiaoji Zhike Oral Liquid (XEXJ) based on the theory of “property-response-component”. Methods: The molecular docking experiment was used to determine the drug properties (tastes) of the compounds. Schrodinger2020 Maestro12.4 software was used to conduct molecular docking experiments between sour, sweet, bitter and pungent taste receptors and corresponding compounds. Network pharmacology and in vitro receptor experiments were used to determine the efficacy of compounds. Related databases were used to obtain and integrate the common targets of compounds and diseases, which were input into the STRING network analysis platform to screen out the core targets, and then bioinformatics analysis was performed. Cytoscape was used to construct the network. The effects of the representative components on cholinergic receptor muscarinic 3 (CHRM3), adrenoceptor beta 2 (ADRB2), adrenoceptor alpha 1A (ADRA1A) and Cyclooxygenase 2 (COX-2) receptors were further detected by G protein-coupled receptor and enzyme activity assay. Results: The results of molecular docking showed that the organic acids and coumarins may be the material basis for the sour taste of XEXJ. The saccharides and the simple phenylpropanoids may be the sweet material basis. The lignans, phenylethanoid glycosides, flavonoids and triterpenoids might be the material basis for the bitter taste. The alkaloids and flavonoids may be the material basis for the pungent taste. The results of network pharmacology showed that XEXJ may interfere with 90 pathways, such as Neuroactive ligand-receptor interaction, Serotonergic synapse, cGMP-PKG signaling pathway, Relaxin signaling pathway, Calcium signaling pathway, to play a role in promoting digestion, antitussive, antipyretic and anti-inflammatory effects. The results of functional receptor experiments showed that the mechanism of XEXJ may be related to the activation of CHRM3 and ADRB2 receptors and the inhibition of ADRA1A and COX-2 receptors. Conclusion: Based on the theory of “property-response-component”, the quality markers of pharmacodynamic action of XEXJ were preliminarily determined by molecular docking, network pharmacology and receptor experiments, which provided reference for the quality control and mechanism research of XEXJ. |
| keywords:Xiao’er Xiaoji Zhike Oral Liquid, Property, Efficacy, Quality marker |
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