Structure Identification of Acid Amides from Beta vulgaris with In Silico Analysis

Beta vulgaris L. (Amaranthaceae), commonly known as beetroot, is distributed across regions of the Americas, Europe, and Asia and is rich in diverse phytochemicals such as betalains, flavonoids, polyphenols, and saponins. These metabolites have been associated with a broad spectrum of biological effects, including regulation of lipid metabolism, anti-inflammatory effects, prevention of cardiovascular diseases and diabetes. As part of our ongoing efforts to discover compounds with novel pharmacological potential, the roots of B. vulgaris were investigated. This study led to the isolation of four feruloyl amide derivatives from the EtOAc fraction: N-trans-hibiscusamide (1), N-trans-feruloylhomovanillylamine (2), N-trans-feruloyltyramine (3), and S-(−)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-phenyl)-methoxyethyl]acrylamide (4). Their chemical structures were identified through comprehensive spectroscopic analyses, such as 1D/2D NMR and LC-MS analyses. Among the isolates, compounds 1 and 4 were isolated from B. vulgaris for the first time. Moreover, in silico molecular docking simulation revealed that all of the compounds exhibited stronger binding affinities toward PPAR-α than the control ligand, highlighting their potential as promising PPAR-α agonists.