Phytochemical and anti-inflammatory profiling of Amomum maximum Roxb. Fruits reveal undescribed diarylheptanoids and labdane diterpenoids.

The fruits of Amomum maximum Roxb. (Zingiberaceae), traditionally used for gastrointestinal disorders, have been less phytochemically investigated compared to its rhizomes. In this study, four undescribed compounds (1-3,12) together with 15 known compounds were isolated from a 75% ethanol extract of A. maximum fruits, including eleven diarylheptanoids and eight labdane diterpenes. Their structures were unequivocally elucidated by spectroscopic methods, including NMR spectroscopy, computational NMR methods, and ECD. Compounds 1, 3-6, 10, and 11 significantly inhibited the release of NO, IL-6, and TNF-α in LPS/IFN-γ-stimulated RAW 264.7 macrophages. Furthermore, the integration of network pharmacology, molecular docking, and molecular dynamics simulations identified compounds 1, 3-6, 10, and 11 as promising candidates, demonstrating favorable binding affinity and stability with the active target AKT1. This study demonstrates that diarylheptanoids are the major anti-inflammatory components in A. maximum fruits, which not only validates the ethnopharmacological use of this herb, but also provides new anti-inflammatory agents derived from natural products.