Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Research Center of TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China; School of Pharmaceutical Sciences, University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing 100049, China.
Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Research Center of TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
J Pharm Biomed Anal. 2023 Sep 20;234:115482. doi: 10.1016/j.jpba.2023.115482. Epub 2023 May 24.
Identification of the individual herbs that constitute the Chinese medicine prescription (CMP) is a key step to control the quality and ensure the efficacy of traditional Chinese medicine (TCM), but also a challenging task for analysts from all over the world. In this study, a MS-feature-based medicinal plant database-driven strategy was proposed for quick and automatic interpretation of CMP ingredients. The single herb database consisting of stable ions of sixty-one common TCM medicinal herbs was first constructed. And then, the data of CMP was imported into a self-built searching program to achieve quick and automatic identification with four steps including level 1 candidate herb screening based on stable ions (step 1), level 2 candidate herb screening based on unique ions (step 2), difficult-to-distinguish herb differentiation (step 3) and results integration (step 4). The identification model was optimized and validated with homemade Shaoyaogancao Decoction, Mahuang Decoction, Banxiaxiexin Decoction, and their related negative prescriptions and homemade fakes. Another nine batches of homemade and commercial CMPs were applied to this new approach and most of composed herbs in the corresponding CMPs were correctly identified. This work provided a promising and universal strategy for the clarification of CMP ingredients.
鉴定中药方剂（CMP）中的个别草药是控制质量和确保中药（TCM）疗效的关键步骤，但对于来自世界各地的分析师来说也是一项具有挑战性的任务。在这项研究中，提出了一种基于 MS 特征的药用植物数据库驱动策略，用于快速自动解析 CMP 成分。首先构建了由六十一味常见 TCM 药用植物的稳定离子组成的单味草药数据库。然后，将 CMP 数据导入自建的搜索程序，通过四个步骤实现快速自动鉴定，包括基于稳定离子的一级候选草药筛选（步骤 1）、基于独特离子的二级候选草药筛选（步骤 2）、难以区分的草药区分（步骤 3）和结果整合（步骤 4）。该鉴定模型通过自制芍药甘草汤、麻黄汤、半夏泻心汤及其相关阴性方剂和自制假药进行了优化和验证。另外九批自制和商业 CMP 也应用于这种新方法，相应 CMP 中的大部分组成草药都得到了正确识别。这项工作为 CMP 成分的阐明提供了一种有前途和通用的策略。
