目的 对红花注射液进行化学成分分析及应用分子对接技术筛选红花注射液中过敏原成分。方法 应用高效液相色谱-离子阱-飞行时间质谱高分辨质谱技术（high performance liquid chromatography-ion trap-time-of-flight high resolution mass spectrometry，HPLC-IT-TOF-MS）鉴定红花注射液中化学成分，应用分子对接技术进一步对潜在过敏原成分进行筛选。结果 从红花注射液中共鉴定出40个化合物，其中26个查耳酮碳苷类化合物、8个黄酮类化合物、3个生物碱类化合物和3个其他类化合物，所有化合物均在负离子模式下鉴定。将这些化合物分别与人血清白蛋白（human serum albumin，HSA）、Mas相关G蛋白偶联受体X2（Mas-related G protein-coupled receptor X2，MRGPRX2）、Ras同源基因家族成员A（Ras homolog gene family member A）等蛋白进行分子对接，其中与HAS结合的化合物6个，与MRGPRX2结合的化合物有9个，发现红花注射液中过敏成分主要为6-羟基山柰酚类化合物和红花醌类化合物。结论 建立了液-质联用与分子对接相结合的过敏原筛选方法，从红花注射液中鉴定出40个化合物，明确6-羟基山柰酚类和红花醌类化合物为潜在过敏原，为红花注射液过敏原筛选及其致敏机制研究提供了重要参考和数据。

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.

R284.1

山西省科技合作交流专项项目（202104041101032）