Simultaneous semi-quantification and docking simulation of 43 compounds reveal bioactive difference between phenolics...

There is a great controversy about the definition of fresh nut of Areca catechu 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 Areca catechu 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 (e) transfer (CPET) mechanism to exert the antioxidant action. Top 5 phenolics dominate the antioxidant contribution in whole fresh Areca catechu nut, i.e. (+) catechin, protocatechuic acid, 2″-O-β-L-galactopyranosylorientin, coniferaldehyde, and syringic acid. Our findings provide basic evidence for its edibility.