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    基于UPLC-QTOF-MS、生物信息学和分子动力学模拟的百令胶囊治疗多囊卵巢综合征的质量标志物研究

    Quality Markers Study of Bailing Capsule in the Treatment of Polycystic Ovary Syndrome Based on UPLC-QTOF-MS, Bioinformatics and Molecular Dynamics Simulation

      摘要
    • 摘要:
      目的  采用UPLC-QTOF-MS、生物信息学、分子对接和分子动力学模拟探究百令胶囊治疗多囊卵巢综合征(polycystic ovary syndrome，PCOS)的质量标志物。
      方法 采用UPLC-QTOF-MS技术分析百令胶囊的入血成分，通过PeakView软件结合化学成分数据库信息辅助鉴定入血原型成分。以入血成分作为候选化合物，运用生物信息学方法预测主要作用靶点及通路，使用Cytoscape软件构建“成分-靶点-通路”网络。最后通过分子对接和分子动力学模拟对结果进行验证。
      结果 共筛选出百令胶囊治疗PCOS的12个主要成分，18个关键靶点和7条相关通路。预测亚油酸、亚麻酸、花生四烯酸等潜在入血成分是百令胶囊治疗PCOS的主要药效物质，并通过AR、PPARG等靶点影响代谢和激素相关通路发挥作用。分子对接显示亚油酸、亚麻酸和花生四烯酸与核心靶点AR的Total Score分别为8.9953、8.5093、8.8772；与核心靶点PPARG的Total Score分别为9.2277、9.0066、8.8948。分子动力学模拟结果进一步说明分子对接条件可靠且以上成分与靶点结合稳定。
      结论 百令胶囊可能通过亚油酸、亚麻酸和花生四烯酸等多成分，调节AR、PPARG等多靶点发挥治疗PCOS的效果，为后续深入研究提供新思路。

       

      Abstract:
      OBJECTIVE To explore the quality markers for the treatment of polycystic ovary syndrome(PCOS) with Bailing capsule(BL) using UPLC-QTOF-MS, bioinformatics, molecular docking and molecular dynamics simulation.
      METHODS The UPLC-QTOF-MS technique was used to analyze the blood-entry components of BL. PeakView software and chemical composition database were used to identify the blood prototype components. This study predicted the major targets and pathways of action by using bioinformatics method on chemicals absorbed in the blood. Cytoscape software was used to construct a "ingredient-target-pathway" network. The results were validated by molecular docking and molecular dynamics simulation.
      RESULTS A total of 12 main components, 18 key targets, and 7 related pathways were selected for BL treatment of PCOS. Predicted that linoleic acid, linolenic acid, and arachidonic acid, which were absorbed in the blood, were the main pharmacological substances used to treat PCOS with BL. These compounds affect metabolism and hormone-related pathways through targets like AR and PPARG. Molecular docking revealed that linoleic acid, linolenic acid and arachidonic acid had Total Scores of 8.9953, 8.5093, and 8.8772 for the core target AR and 9.2277, 9.0066, and 8.8948 for the core target PPARG, respectively. The molecular dynamics simulation results showed that the molecular docking conditions were reliable, and the components bind stably to the target.
      CONCLUSION BL may have therapeutic effects on PCOS by regulating several targets, including AR and PPARG, through various components, including linoleic acid, linolenic acid, and arachidonic acid. This provides new ideas for more in-depth research.

       

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