Systematic identification of bacterial neuraminidase inhibitors from Psoralea corylifolia using ultrafiltration-UPLC-Q-Orbitrap-MS and molecular dynamics

Key Points

• The study aims to identify novel inhibitors of bacterial neuraminidase from Psoralea corylifolia.
• Utilized ultrafiltration coupled with UPLC-Q-Orbitrap-MS for compound analysis.
• Conducted molecular dynamics simulations to assess interactions and stability.
• Screened various compounds derived from Psoralea corylifolia.
• Identified several potential neuraminidase inhibitors with varied efficacy.
• One compound showed significantly higher inhibitory activity compared to others.