Table5_Qing-Yi Decoction in the Treatment of Acute Pancreatitis: An Integrated Approach Based on Chemical Profile, Network Pharmacology, Molecular Docking and Experimental Evaluation.docx

Background: Qing-Yi Decoction (QYD) is a classic precompounded prescription with satisfactory clinical efficacy on acute pancreatitis (AP). However, the chemical profile and overall molecular mechanism of QYD in treating AP have not been clarified.
Methods: In the present study, a rapid, simple, sensitive and reliable ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC-QTOF-MS)-based chemical profile was first established. An integration strategy of network pharmacology analysis and molecular docking based identified ingredients was further performed to screen out the potential targets and pathways involved in the treatment of QYD on AP. Finally, SD rats with acute pancreatitis were constructed to verify the predicted results through a western blot experiment.
Results: A total of 110 compounds, including flavonoids, phenolic acids, alkaloids, monoterpenes, iridoids, triterpenes, phenylethanoid glycosides, anthraquinones and other miscellaneous compounds were identified, respectively. Eleven important components, 47 key targets and 15 related pathways based on network pharmacology analysis were obtained. Molecular docking simulation indicated that ERK1/2, c-Fos and p65 might play an essential role in QYD against AP. Finally, the western blot experiments showed that QYD could up-regulate the expression level of ERK1/2 and c-Fos, while down-regulate the expression level of p65.
Conclusion: This study predicted and validated that QYD may treat AP by inhibiting inflammation and promoting apoptosis, which provides directions for further experimental studies.

背景：清胰汤（Qing-Yi Decoction，QYD）是经典复方制剂，在急性胰腺炎（acute pancreatitis，AP）的临床治疗中疗效确切。然而，其化学物质基础及治疗急性胰腺炎的整体分子机制尚未阐明。
方法：本研究首先建立了一种快速、简便、灵敏且可靠的超高效液相色谱-四极杆飞行时间质谱（ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry，UHPLC-QTOF-MS）分析方法，用于解析清胰汤的化学组分轮廓。随后，采用基于已鉴定活性成分的网络药理学分析与分子对接整合策略，筛选清胰汤治疗急性胰腺炎的潜在靶点与相关通路。最后，构建急性胰腺炎SD大鼠模型，通过蛋白质免疫印迹（western blot）实验对预测结果进行验证。
结果：本研究共鉴定出110种化合物，涵盖黄酮类、酚酸类、生物碱类、单萜类、环烯醚萜类、三萜类、苯乙醇苷类、蒽醌类及其他杂类化合物。通过网络药理学分析，筛选得到11种核心活性成分、47个关键靶点及15条相关通路。分子对接模拟结果显示，ERK1/2、c-Fos与p65可能在清胰汤抗急性胰腺炎过程中发挥关键作用。最终，蛋白质免疫印迹实验证实，清胰汤可上调ERK1/2及c-Fos的表达水平，同时下调p65的表达水平。
结论：本研究通过预测与验证证实，清胰汤可通过抑制炎症反应、促进细胞凋亡发挥急性胰腺炎治疗作用，为后续相关实验研究指明了方向。