Molecular docking and multivariate analysis studies of active compounds in the safflower injection
Molecular docking and multivariate analysis studies of active compounds in the safflower injection
复制标题
DOI：
10.1080/10826076.2019.1665540
复制
发表时间：
2019-09-21
影响因子：
1.3
通讯作者：
Li, Zhenyu
中科院分区：
文献类型：
--
作者：
Fan, Jianxin;Qin, Xuemei;Li, Zhenyu
红花注射液是由红花干花制成的中草药注射剂，主要用于治疗脑梗塞、冠心病等疾病。然而，对SI生物活性负责的活性化合物仍不清楚。本研究采用超高效液相色谱-Q Exactive混合四极杆-轨道高分辨高分辨质谱法对丹参中的46个化合物进行了鉴定，分子对接分析表明，其中6个化合物可能是丹参抗脑缺血、抗冠心病作用的关键成分。虽然这两种疾病的活性成分是相同的，但对应的靶点不同。所得结果为丹参的质量控制和药理作用机制的解释提供了依据。进一步对对接数据进行多元分析，结果表明，活性化合物在散点图中聚集在一起，通过VIP得分可以确定关键目标。因此，多变量分析可以作为一种有用的方法来基于对接数据集有效地筛选活性化合物和目标。
Safflower injection (SI) is a herbal injection made from the dried flower of Carthamus tinctorius L. SI is mainly used for the treatment of cerebral infarction, coronary heart disease, and other diseases. However, the active compounds responsible for the bioactivity of the SI remain unknown. In this study, a total of 46 compounds were identified in the SI by the ultra-high-performance liquid chromatography-Q Exactive hybrid quadrupole-orbitrap high-resolution accurate mass spectrometry, and the molecular docking analysis showed that six compounds were probably served as the key components for the therapeutic effect of the SI against cerebral ischemia and coronary heart disease. Although the active compounds for the two diseases were same, the corresponding targets were different. The obtained results were useful for the quality control and the explanation of the pharmacological mechanism of the SI. The docking data were further subjected to the multivariate analysis, and the result showed that the active compounds were clustered together in the scatter plot, and the key targets could be determined by the VIP scores. Thus, the multivariate analysis could be used as a useful method to screen the active compounds and targets efficiently based on the docking data sets.