Identification of chemical compounds of Schizonepeta tenuifolia Briq. and screening of neuraminidase inhibitors based on AUF-MS and SPR technology

Schizonepeta tenuifolia Briq., as a traditional Chinese medicine, has the effect of treating influenza. There have been few comprehensive studies on the holistic chemical composition of Schizonepeta tenuifolia and the active substances acting on neuraminidase (NA) to treat influenza. In present study, a synthetic identification method including GC-MS and UPLC-Q-Orbitrap-MS combined with GNPS (Global Natural Product Social Molecular Network) technology was established and applied to identify the chemical constituents of Schizonepeta tenuifolia Briq. A total of 134 compounds were identified, including 42 volatile components and 92 non-volatile components. The potential NA inhibitors of Schizonepeta tenuifolia were explored by an affinity ultrafiltration - mass spectrometry - surface plasmon resonance (AUF-MS-SPR) strategy. Eleven compounds were screened out by AUFMS and their binding forces to NA were detected by SPR. Among them, 5 compounds with excellent binding ability were further tested the KD value. Meanwhile, the NA inhibitory activities of the 11 compounds were verified in vitro. In conclusion, a holistic material base was established to provide a reference for further development of Schizonepeta tenuifolia and an AUF-MS-SPR strategy based on binding ability was selected to screen substances of interest from complex systems.