Objective Chemical composition analysis of Carthamus tinctorius injection and screening of allergenic components using molecular docking technology. Methods High performance liquid chromatography-ion trap-time-of-flight high resolution mass spectrometry (HPLC-IT-TOF-MS) was used to identify the chemical constituents of Safflower Injection, and molecular docking technology was used to further screen potential allergens.Results A total of 40 compounds were identified from the Carthamus tinctorius injection, including 26 chalcone C-glycosides, eight flavonoids, three alkaloids, and three other types of compounds. All compounds were identified in negative ion mode. These compounds were linked to human serum albumin (HSA), Mas-related G protein-coupled receptor X2 (MRGPRX2) and Ras homolog gene family member A (RhoA), among which six compounds docked with HAS and nine compounds docked with MRGPRX2. It was found that 6-hydroxykaempferol compounds and safflower quinone compounds were the main allergic components in safflower injection. Conclusion A method for allergen screening combining liquid chromatography-mass spectrometry and molecular docking was established. A total of 40 compounds were identified from Safflower Injection, and 6-hydroxykaempferols and safflower quinones were identified as potential allergens. This study provides important reference and data for allergen screening and sensitization mechanism research of Safflower Injection.

Safflower Injection  /  allergen  /  LC-MS/MS  /  molecular docking  /  human serum albumin  /  Mas-related G protein-coupled receptor X2  /  Ras homolog gene family member A  /  6-hydroxykaempferol  /  safflower quinone