Affinity ultrafiltration and UPLC-HR-Orbitrap-MS based screening of neuraminidase inhibitors from Angelica pubescens

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.

Automated summary

This study investigated the chemical components of Angelica pubescens using ultra high performance liquid chromatography and high-resolution Orbitrap mass spectrometry. Neuraminidase inhibitors were screened by incubating neuraminidase with the extract of Angelica pubescens using affinity ultrafiltration methods. Thirteen small molecules were discovered to interact with neuraminidase for the first time. In vitro testing confirmed the neuraminidase inhibitory activity of certain compounds and the extract. Molecular docking analysis was conducted to predict potential docking positions. This study provides a reference for the medical substance basis in Angelica and the clinical usage of this drug.