Background. Based on the theory of traditional Chinese medicine, Chinese herbs possess four different medicinal properties: hot, warm, cold, and cool. These serve as a reference guide for these herbal medicines. However, the molecular mechanisms supporting their relevance remain unclear. Methods. We performed metabolomics based on capillary electrophoresis-time-of-flight mass spectrometry (CE-TOF/MS) and multivariate data analysis for the structural identification of compounds of cold- and hot-natured Chinese herbs. Results. To this end, 30 selected herbs were analyzed and a total of 416 metabolites were identified via CE-TOF/MS, of which 193 compounds were detected in most herbs. The observed profiles offered the potential to understand the mechanism of association between the compounds and nature of the Chinese herbs. Comparison of the similarity in terms of chemical and molecular structures and content revealed that hot-natured herbs contained more nucleotides. In contrast, principal component analysis revealed the presence of more amino acid compounds in cold-natured herbs. Conclusion. Comparing the structural similarities between the samples using the Tanimoto coefficient revealed that a general non-specific structure was observed between cold- and hot-natured herbs; however, the distribution of the molecular groups seemed to contribute more toward the energy properties.

中文翻译：

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寒热中草药代谢物的定量和分子相似性分析

背景。根据中医理论，中药具有四种不同的药性：热、温、寒、凉。这些可作为这些草药的参考指南。然而，支持其相关性的分子机制仍不清楚。方法。我们基于毛细管电泳-飞行时间质谱 (CE-TOF/MS) 和多变量数据分析进行了代谢组学，用于寒热性中草药化合物的结构鉴定。结果. 为此，对 30 种选定的草药进行了分析，通过 CE-TOF/MS 共鉴定了 416 种代谢物，其中在大多数草药中检测到了 193 种化合物。观察到的概况为了解化合物与中草药性质之间的关联机制提供了潜力。比较化学和分子结构和含量的相似性表明，热性草药含有更多的核苷酸。相比之下，主成分分析揭示了在寒性草药中存在更多的氨基酸化合物。结论. 使用 Tanimoto 系数比较样品之间的结构相似性表明，在冷热性草药之间观察到一般的非特异性结构；然而，分子基团的分布似乎对能量特性的贡献更大。