基于GC-MS和网络药理学的益智仁挥发油质量标志物预测分析

Prediction analysis of quality markers of the volatile oil from Alpiniae Oxyphyllae Fructus based on GC-MS and network pharmacology

关键词:  益智仁  挥发油  化学成分  网络药理学

Key words:  Alpiniae Oxyphyllae Fructus  volatile oil  chemical components  network pharmacology

摘要:

[目的] 利用气相色谱-质谱联用技术（GC-MS）分析益智仁挥发油的化学成分，并结合网络药理学方法对益智仁挥发油质量标志物进行预测。[方法] 采用水蒸气蒸馏法提取益智仁挥发油，利用GC-MS技术对其化学成分进行鉴定，并使用峰面积归一化法计算各成分的相对含量。同时，基于网络药理学构建益智仁挥发油的“成分-靶点-通路”网络，并通过分子对接对结果进行验证，进而预测潜在的质量标志物。[结果] 从12批益智仁挥发油中共鉴定出50个化学成分，其中15个为共有成分。选取巴伦西亚橘烯、圆柚酮、nootkatene、蓝桉醇4个主要共有成分作为候选质量标志物，进行网络药理学分析。构建的益智仁挥发油作用关系网络分析表明，巴伦西亚橘烯和圆柚酮可能作为益智仁挥发油的潜在质量标志物，通过16个关键靶点（如ESR1、PTGS2、MAPK3）作用于10条信号通路，发挥神经保护和抗癌等生物活性。分子对接结果显示，这些化合物与靶点之间结合紧密，符合预期结果。[结论] 通过分析益智仁挥发油的化学成分并结合网络药理学研究，预测了其质量标志物，为益智仁挥发油的质量控制提供参考。

Abstract:

[Objective] The volatile oil of Alpiniae Oxyphyllae Fructus was analyzed using gas chromatography-mass spectrometry（GC-MS） to identify its chemical components. Quality markers for the volatile oil of Alpiniae Oxyphyllae Fructus were predicted based on chemical compositions and network pharmacology research. [Methods] The volatile oil of Alpiniae Oxyphyllae Fructus was extracted by steam distillation. The chemical components were analyzed by GC-MS. The relative contents of the components were determined by peak area normalization. In addition，the “component-target-pathway” network was constructed by network pharmacology，and the results were verified through molecular docking. Finally，the quality markers of the volatile oil of Alpiniae Oxyphyllae Fructus were predicted. [Results] A total of 50 components were identified from 12 batches of the volatile oil of Alpiniae Oxyphyllae Fructus，with 15 common components. As the main common components，valencene，nootkatone，nootkatene，and globulol were chosen as candidate quality markers for network pharmacological analysis. The constructed relationship network analysis showed that valencene and nootkatone may be the potential quality markers of the volatile oil of Alpiniae Oxyphyllae Fructus，which can perform neuroprotective and anti-cancer effects by acting on 10 pathways through 16 key targets such as ESR1，PTGS2，and MAPK3. Besides，the molecular docking results showed that the compounds binded closely to the targets，which was consistent with the expected results. [Conclusion] Through the chemical composition analysis and network pharmacology study，the quality markers of the volatile oil from Alpiniae Oxyphyllae Fructus were predicted，which provides valuable insights into the quality markers of the volatile oil of Alpiniae Oxyphyllae Fructus，providing a reference for further quality control studies.