Li Qian-Qian, Yang Ru, Luo Xing-Ping, Chen Juan
School of Pharmacy, Lanzhou University, Lanzhou, China.
School of Chemical Engineering, Northwest Minzu University, Lanzhou, China.
J Sep Sci. 2025 Jul;48(7):e70199. doi: 10.1002/jssc.70199.
The chemical composition of Chebulae Fructus Immaturus, a traditional Chinese medicine, is complex. Its efficacy relies on the interaction of its components, making quality evaluation based on a single chemical insufficient. This study proposes a multi-dimensional feature network to enhance Chebulae Fructus Immaturus quality assessment, focusing on effectiveness, content, traceability, and specificity. The network pharmacological analysis is employed to elucidate the underlying mechanism by which chemical components in Chebulae Fructus Immaturus exert their therapeutic effects, specifically in terms of heat-clearing, body fluid promotion, and detoxification. UHPLC fingerprinting analysis can systematically parse the overall chemical profile of Chebulae Fructus Immaturus, and in combination with chemometric analysis, based on the screening criterion of variable importance projection value > 1, nine potential differential compounds in Chebulae Fructus Immaturus were screened out from the chemometric analysis. Subsequently, the UHPLC-QTOF-MS method, which features high sensitivity, high selectivity, high precision and is capable of multi-stage mass spectrometry, was employed to qualitatively identify the aforementioned potential differential compounds to accurately reveal the chemical constituents of Chebulae Fructus Immaturus. The rat serum was subjected to pharmacochemical analysis, which revealed the presence of nine prototype components that were absorbed into the bloodstream. The candidate components were identified and the scores for four dimensions were computed, leading to the construction of a multi-dimensional feature network based on the "spider web" model. Key quality markers in Chebulae Fructus Immaturus were identified as ellagic acid, chebulic acid, methyl gallate, and gallic acid. In conjunction with our prior research on the quality markers of Chebulae Fructus. The binding ability of quality markers in Chebulae Fructus Immaturus and Chebulae Fructus to their corresponding core targets was verified using molecular docking. This multi-dimensional approach founded on advanced analytical methods is capable of accurately identifying and validating key Chebulae Fructus Immaturus quality markers.
中药西青果化学成分复杂，其药效依赖于各成分间的相互作用，仅基于单一化学成分进行质量评价是不够的。本研究提出一种多维特征网络以加强西青果的质量评估，重点关注有效性、含量、可追溯性和特异性。采用网络药理学分析阐明西青果化学成分发挥治疗作用的潜在机制，特别是在清热、生津和解毒方面。超高效液相色谱指纹图谱分析可系统解析西青果的整体化学特征，并结合化学计量学分析，基于变量重要性投影值>1的筛选标准，从化学计量学分析中筛选出9种西青果潜在差异化合物。随后，采用具有高灵敏度、高选择性、高精度且能进行多级质谱分析的超高效液相色谱-四极杆飞行时间质谱联用（UHPLC-QTOF-MS）方法对上述潜在差异化合物进行定性鉴定，以准确揭示西青果的化学成分。对大鼠血清进行药物化学分析，结果显示有9种原型成分被吸收入血。对候选成分进行鉴定并计算四个维度的得分，基于“蜘蛛网”模型构建多维特征网络。确定西青果的关键质量标志物为鞣花酸、诃子酸、没食子酸甲酯和没食子酸。结合我们之前对诃子质量标志物的研究，利用分子对接验证了西青果和诃子中质量标志物与其相应核心靶点的结合能力。这种基于先进分析方法的多维方法能够准确识别和验证西青果关键质量标志物。
