We presented a strategy utilizing 2D NMR‐based metabolomic analysis of crude extracts, categorized by different pharmacological activities, to rapidly identify the primary bioactive components of TCM. It was applied to identify the potential bioactive components from Scutellaria crude extracts that exhibit anti‐non‐small cell lung cancer (anti‐NSCLC) activity. Four Scutellaria species were chosen as the study subjects because of their close phylogenetic relationship, but their crude extracts exhibit significantly different anti‐NSCLC activity. Cell proliferation assay was used to assess the anti‐NSCLC activity of four species of Scutellaria. 1H‐13C HSQC spectra were acquired for the chemical profiling of these crude extracts. Based on the pharmacological classification (PCA, OPLS‐DA and univariate hypothesis test) were performed to identify the bioactive constituents in Scutellaria associated with the anti‐NSCLC activity. As a result, three compounds, baicalein, wogonin and scutellarin were identified as bioactive compounds. The anti‐NSCLC activity of the three potential active compounds were further confirmed via cell proliferation assay. The mechanism of the anti‐NSCLC activity by these active constituents was further explored via flow cytometry and western blot analyses. This study demonstrated 2D NMR‐based metabolomic analysis of pharmacologically classified crude extracts to be an efficient approach to the identification of active components of herbal medicine.

中文翻译：

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通过对药理学分类的粗提物进行基于 2D NMR 的代谢组学分析，鉴定黄芩中的抗 NSCLC 生物活性化合物

我们提出了一种策略，利用基于 2D NMR 的粗提物代谢组学分析（按不同药理活性分类）来快速识别中药的主要生物活性成分。它用于鉴定黄芩粗提物中具有抗非小细胞肺癌（抗 NSCLC）活性的潜在生物活性成分。由于系统发育关系密切，选择了四种黄芩属物种作为研究对象，但它们的粗提物表现出显着不同的抗 NSCLC 活性。使用细胞增殖测定来评估四种黄芩属的抗 NSCLC 活性。获取 1H-13C HSQC 谱来对这些粗提物进行化学分析。根据药理学分类（PCA、OPLS-DA 和单变量假设检验）来鉴定黄芩中与抗 NSCLC 活性相关的生物活性成分。结果，黄芩素、汉黄芩素和灯盏乙素三种化合物被鉴定为生物活性化合物。通过细胞增殖测定进一步证实了三种潜在活性化合物的抗 NSCLC 活性。通过流式细胞术和蛋白质印迹分析进一步探讨了这些活性成分的抗 NSCLC 活性机制。这项研究证明，基于 2D NMR 的药理学分类粗提物代谢组学分析是鉴定草药活性成分的有效方法。