Simultaneous semi-quantification and docking simulation of 43 compounds reveal bioactive difference between phenolics and alkaloids in fresh edible nut of <i>Areca catechu</i> L.

There is a great controversy about the definition of fresh nut of <i>Areca catechu</i> L. around the world. The study created a database-affinity ultra-high-performance liquid chromatography-quadrupole-orbitrap-tandem mass spectrometry strategy. Through the strategy, a total of 43 compounds were putatively identified in fresh edible <i>Areca catechu</i> nut. Particularly, 17 ‘unexpected’ compounds were found for the first time. Thereafter, their chemical contents were simultaneously measured using the above strategy. Total content of 26 phenolics is nearly one-third of that of 5 alkaloids. However, in the molecular docking simulation towards superoxide dismutase (SOD), phenolics are superior to alkaloids, because they use active H-atom to facilitate H-bonding as well as coupled proton and electron (<b><i>e</i></b>) transfer (CPET) mechanism to exert the antioxidant action. Top 5 phenolics dominate the antioxidant contribution in whole fresh <i>Areca catechu</i> nut, <i>i.e.</i> (+) catechin, protocatechuic acid, 2″-<i>O</i>-β-L-galactopyranosylorientin, coniferaldehyde, and syringic acid. Our findings provide basic evidence for its edibility.