Abstract
Based on a structure-guided rapid isolation strategy, nine terpenoids were targeted and isolated from the traditional antimalarial herbal medicine Dichroa febrifuga Lour. These included four new compounds, one of which possessed a previously undescribed skeleton. The structures of all compounds were unequivocally established through extensive spectroscopic analysis, quantum chemical calculations, computer-assisted structure elucidation, and X-ray single-crystal diffraction. In the context of the dysregulated inflammatory responses often accompanying malaria infection, the isolated compounds were evaluated for their anti-inflammatory activities. Several compounds exhibited moderate anti-inflammatory activity. Molecular docking technology was employed to validate the binding affinities of the active compounds to the core inflammatory transcription factor NF-κB. Furthermore, network pharmacology analysis revealed that these compounds may exert synergistic effects by modulating multiple inflammation-related pathways.