Due to its chemical complexity, proper quality control for a Chinese medical preparation (CMP) has been a great challenge. Choosing the appropriate quality markers (Q-markers) for quality control of CMP is an important work. Best of all, the chosen Q-markers are the main chemical compounds from the herbals as well as the active constituents of this CMP. Only in this way the established quality control system can really achieve the purpose of controlling the quality of CMP and ensuring the safely and effectively use of CMP. To achieve the purpose, network pharmacology combined with the contents of chemical compounds in the CMP has been used in this research. We took an anti-arrhythmic CMP, Shenxian-Shengmai oral liquid (SSOL), as an example. Firstly, UPLC-QTOF-MS/MS method was used to analyze the main components of SSOL. A total of 64 compounds were unambiguously or tentatively identified and 32 of them were further validated by reference compounds. Secondly, the network was constructed based on the identified compounds to predict the effective compounds related to cardiac arrhythmias. Based on the existing database and the operation method of topology, a method of double network analysis (DNAA) was proposed, from which 10 important targets in the pathway of arrhythmia were screened out, and 26 compounds had good antiarrhythmic activity. Based on the prediction results of network pharmacology along with the contents of the compounds in this CMP, ten representative compounds were chosen as the Q-markers for the quality control of SSOL. We find that five of these ten compounds, including danshensu, rosmarinic acid, salvianolic acid A, epimedin A and icariin, have antiarrhythmic activity. Then, the UPLC-DAD method was established as the control method for SSOL.

中文翻译：

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网络药理学选择“Q标记”的新策略及其在中药制剂质量控制中的应用


由于化学成分的复杂性，中药制剂 (CMP) 的适当质量控制一直是一个巨大的挑战。选择合适的质量标记（Q-markers）来控制 CMP 的质量是一项重要的工作。最重要的是，所选的 Q 标记是草药中的主要化合物，也是该 CMP 的活性成分。只有这样建立的质量控制体系才能真正达到控制CMP质量、保证CMP安全有效使用的目的。为了达到这一目的，本研究采用了网络药理学结合CMP中化学成分的含量。我们以抗心律失常药物神仙生脉口服液（SSOL）为例。首先采用UPLC-QTOF-MS/MS方法对SSOL的主要成分进行分析。总共明确或初步鉴定了 64 种化合物，其中 32 种通过参考化合物进一步验证。其次，根据已识别的化合物构建网络来预测与心律失常相关的有效化合物。基于现有数据库和拓扑运算方法，提出了双网络分析（DNAA）方法，从中筛选出10个心律失常通路中的重要靶点，26个化合物具有良好的抗心律失常活性。根据网络药理学预测结果以及本次CMP中化合物的含量，选择10种代表性化合物作为SSOL质量控制的Q-marker。我们发现这十种化合物中的五种具有抗心律失常活性，包括丹参素、迷迭香酸、丹酚酸A、淫羊藿A和淫羊藿苷。然后，建立了UPLC-DAD方法作为SSOL的控制方法。