Li_2025_J.Comput.Aided.Mol.Des_39_100

Traditional usage and in vitro studies have previously proven the effects of soluble epoxide hydrolase (sEH) inhibitors isolated from Phyllostachys bambusoides. A phytochemical investigation of Phyllostachys bambusoides led to the isolation of six known compounds: one phenolic amide moschamine (1), three flavonoids, including tricin (2), salcolin A (3), and luteolin 6-C-alpha-L-arabinopyranoside (4), as well as two neolignans (5-6). The structures of these compounds were determined spectroscopically; their nuclear magnetic resonance spectra were compared to reported spectra. The sEH inhibitory activity of all isolated compounds was examined. Compounds 14 exhibited strong sEH inhibitory activity with IC(50) values of 30.6, 57.5, 16.8, and 11.7 microM, respectively. Kinetic analyses of most potent compounds, 3 and 4, revealed that they were non-competitive inhibitors of sEH. The resulting molecular docking and molecular dynamics simulations have increased our understanding of the dynamic behavior of receptor-ligand binding between these compounds. Our findings suggest that flavonolignan and flavone derivatives from P. bambusoides leaves show promise as potential natural sEH inhibitors.