Rasmussen Bonnie, Cloarec Olivier, Tang Huiru, Staerk Dan, Jaroszewski Jerzy W
Department of Medicinal Chemistry, The Danish University of Pharmaceutical Sciences, Copenhagen, Denmark.
Planta Med. 2006 May;72(6):556-63. doi: 10.1055/s-2006-931567.
Commercial herbal preparations are typically very complex mixtures and the relationship between content of various constituents and pharmacological action of the formulation is usually unclear. Such formulations are nevertheless standardized using a single marker constituent or a group of closely related constituents, which provides no information about other abundant constituents present in the extract. In this study, principal component analysis of 600 MHz 1H-NMR spectra of extracts of commercial formulations of St. John's wort (Hypericum perforatum), acquired in methanol-d4 and DMSO-d6, was shown to be able to discriminate between various preparations according to their global composition, including differentiation between various batches from the same supplier, while no clustering into classes of tablets and capsules was observed. This suggests that the plant extract variability rather than the manufacturing process accounts for the data clustering. Major variations in the content of flavonoids, recently linked to the antidepressant activity of St. John's wort extracts, were detected. Use of two NMR solvents provided complementary data sets, allowing assessment of various aspects of sample composition from separate PCA models. Both integrated (about 200 variables) and full-resolution NMR data (about 30,000 variables) have been used. The latter approach, applied for the first time in analysis of a herbal preparation, provided via loading plots more precise information about constituents responsible for data clustering, and may be generally preferable for PCA analysis of NMR data of plant extracts and herbal medicines.
商业草药制剂通常是非常复杂的混合物，各种成分的含量与制剂药理作用之间的关系通常并不明确。然而，此类制剂是通过单一标记成分或一组密切相关的成分进行标准化的，这并未提供有关提取物中其他丰富成分的任何信息。在本研究中，对在甲醇-d4和DMSO-d6中获得的圣约翰草（贯叶连翘）商业制剂提取物的600 MHz 1H-NMR光谱进行主成分分析，结果表明能够根据其整体组成区分各种制剂，包括区分来自同一供应商的不同批次，同时未观察到聚类成片剂和胶囊类别。这表明植物提取物的变异性而非制造过程导致了数据聚类。检测到黄酮类化合物含量的主要变化，最近已将其与圣约翰草提取物的抗抑郁活性联系起来。使用两种NMR溶剂提供了互补的数据集，从而可以从单独的主成分分析模型评估样品组成的各个方面。已使用了积分（约200个变量）和全分辨率NMR数据（约30,000个变量）。后一种方法首次应用于草药制剂分析，通过载荷图提供了有关导致数据聚类的成分的更精确信息，并且对于植物提取物和草药的NMR数据的主成分分析通常可能更可取。
