In vitro and in silico anti-inflammatory effect of minor constituents from the roots of Buch.-Ham. ex D. Don.

Vietnamese traditional medicine has utilised the roots of Buch.-Ham. ex D. Don to treat acute arthritis, rheumatism, pain, and as a tonic ingredient. In this study, phytochemical analysis of the roots of resulted in the isolation of one novel compound, named polygarinolide A (), along with six known compounds (-). High-resolution electrospray ionisation mass spectrometry (HR-ESI-MS) and one- and two-dimensional nuclear magnetic resonance (NMR) spectroscopy were among the spectroscopic techniques used to identify their structures. Additionally, the absolute configuration of compound was determined through ECD calculation. The NO inhibitory activity of purified substances was evaluated. Interestingly, compound exhibited inhibitory activity on NO production in LPS-stimulated RAW264.7 cells (IC = 25.37 μM). Moreover, interactions and binding mechanisms of the most active chemical with cyclooxygenase-2 inhibitor (COX-2) and nitric oxide synthase (iNOS) proteins were investigated by molecular docking simulations. Our findings add to our understanding of the secondary metabolites generated by and provide a sound scientific basis for future research into the plant's potential anti-inflammatory properties.