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Systematic identification of bacterial neuraminidase inhibitors from Psoralea corylifolia using ultrafiltration-UPLC-Q-Orbitrap-MS and molecular dynamics
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DOI：10.1080/14756366.2026.2676094.png)
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Abstract
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Bacterial neuraminidase (BNA) is a potential target for discovering anti-infective agents. Here, the BNA inhibitory activity of the ethanolic extract of Psoralea corylifolia (EEPC) was investigated using integrated experimental and computational approaches. Affinity ultrafiltration–UPLC–Q–Orbitrap–MS prioritised 11 representative constituents as putative BNA-interacting compounds. Five compounds (7–11) inhibited BNA with IC50 values of 4.67–34.09 μM. Bakuchiol (11) exhibited the strongest activity (IC50 = 4.67 ± 0.26 μM), and compounds 7, 9, and 10 were more active than the positive control, quercetin (IC50 = 13.63 ± 1.05 μM). Kinetic analysis indicated that bakuchiol (11) was competitive, whereas compounds 7–10 showed mixed-type inhibition. Docking and molecular dynamics analyses suggested that bakuchiol (11) and 3-hydroxybakuchiol (10) may form relatively stable BNA complexes. In silico absorption, distribution, metabolism, excretion, and toxicity analysis further supported bakuchiol (11) as a promising lead candidate among the tested compounds.
Keywords:
Bacterial neuraminidase
Psoralea corylifolia
UPLC–Q–Orbitrap–MS
enzyme kinetics
molecular dynamics
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