Traditional Chinese medicine is a rich source of natural products and has a long history of use because of its remarkable clinical efficacy. In the present study, the chemical constitutes of Angelica pubescens were studied by ultra high performance liquid chromatography and high-resolution Orbitrap mass spectrometry (UPLC-HR-Orbitrap-MS). A total of 78 compounds were identified and the main composition were coumarins and phenolic acids. Then, the neuraminidase was incubated with extract of Angelica pubescens to screen the neuraminidase inhibitors by affinity ultrafiltration methods. As a result, 13 small molecules were discovered to interact with neuraminidase for the first time. In vitro neuraminidase inhibitory activity of the screened compounds and extract of Angelica pubescens was tested, and isochlorogenic acid C, isochlorogenic acid B, osthole, chlorogenic acid, xanthotoxin, phellopterin and imperatorin were proved to have this activity. In addition, molecular docking analysis was conducted to predict the potential docking position. This study may provide a reference for the medical substance basis in Angelica and the clinical usage of this drug.

中药是天然产物的丰富来源，因其显着的临床疗效而具有悠久的使用历史。在本研究中，通过超高效液相色谱和高分辨率 Orbitrap 质谱 (UPLC-HR-Orbitrap-MS) 研究了当归的化学成分。共鉴定出78种化合物，主要成分为香豆素和酚酸。然后，将神经氨酸酶与当归提取物温育，通过亲和超滤法筛选神经氨酸酶抑制剂。结果，首次发现了13个小分子与神经氨酸酶相互作用。筛选的化合物和提取物的体外神经氨酸酶抑制活性当归经试验证明异绿原酸C、异绿原酸B、蛇床子素、绿原酸、黄毒素、黄蝶呤、欧前胡素具有此活性。此外，进行分子对接分析以预测潜在的对接位置。本研究可为当归的药用物质基础及该药的临床应用提供参考。