Work

Potential of monoterpenoids from Homalomena occulta (Lour.) Schott in targeting nitric oxide and xanthine oxidase for hyperuricemia: in vitro and in silico studies

Year: 2026

Type: article

Abstract: Homalomena occulta (Lour.) Schott is a traditional medicinal plant used for the treatment of musculoskeletal disorders; however, the underlying anti-inflammatory and anti-hyperuricemic mechanisms remain poorly understood. In this study, the chemical composition and biological activities of H. occulta rhizome essential oil were investigated using integrated in vitro and in silico approaches. GC–MS analysis tentatively identified 28 compounds, predominantly oxygenated monoterpenes, with linalool (39.59%) and terpinen-4-ol (16.24%) as the major components. The essential oil showed anti-inflammatory activity by suppressing nitric oxide production in LPS-stimulated RAW264.7 cells, with an IC 50 value of 25.7 ± 1.2 μg.mL −1 . It also showed xanthine oxidase inhibitory activity, with an IC 50 value of 108.8 ± 3.6 μg.mL −1 . To further elucidate the molecular basis of these effects, the principal constituents were subjected to quantum chemical analysis, molecular docking, physicochemical and ADMET predictions, and molecular dynamics simulations. Docking studies against the inflammatory and hyperuricemia-related targets 4CX7 and 3NVY generated reliable and reproducible binding poses with RMSD values below 2.0 Å. Compound 13 showed the most favorable predicted binding affinity toward 4CX7 (DS = −11.0 kcal.mol −1 ), whereas compound 17 was identified as the top-ranked ligand against 3NVY (DS = −11.0 kcal.mol −1 ), with both compounds ranking close to the reference drugs cardamonin and allopurinol, respectively. Quantum-chemical descriptors revealed HOMO-LUMO gaps of 6.855–10.371 eV and dipole moments of 0.043528–2.230015 Debye, supporting differences in electronic reactivity and ligand-target complementarity. In addition, 100 ns molecular dynamics simulations supported the dynamic stability of the 13-4CX7 and indicated maintenance of the binding pose in the 17-3NVY complexes throughout the simulation. Drug-likeness and pharmacokinetic predictions via ADMET analysis revealed several constituents with favorable properties. These findings suggest that H. occulta essential oil may serve as a promising source for further bioassay-guided isolation and mechanistic validation of anti-inflammatory and anti-hyperuricemic compounds.

Source: Results in Chemistry

DOI: 10.1016/j.rechem.2026.103990