Molecular docking and multivariate analysis studies of active compounds in the safflower injection

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.