Integrated characterization of arabica coffee husk tea using flavoromics, targeted screening, and in silico...

This study aimed to identify the key volatile compounds in two types of processed arabica coffee husk tea, elucidate their olfactory characteristics, and investigate their antioxidant and anti-inflammatory activities. Sensory evaluation indicated differences between the two groups. A total of 64 and 99 compounds were identified in the C and FC groups, respectively, with 5 identified as key aroma compounds (ROAV≥1). Molecular simulations indicated that four common key aroma compounds were successfully docked with OR1A1 and OR5M3 receptors, forming stable complexes. Furthermore, 14 volatile compounds interacted with 140 targets associated with oxidation and inflammation, linking to 919 gene ontology (GO) terms and 135 kyoto encyclopedia of genes and genomes (KEGG) pathways. Molecular simulations revealed that these volatile components showed antioxidant and anti-inflammatory effects by interacting with core receptors through several forces, including van der Waals, Pi-alkyl, and Pi-cation interactions and hydrogen bonds.