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.

Pichia manshurica is the main spoilage fungus that causes the deterioration of paocai. Our previous study found that the compound essential oils (CEOs) of lemon, lemongrass, and nutmeg had a good inhibitory effect; however, the antimicrobial mechanism was unknown. In order to elucidate the mechanism of action of the CEO in inhibiting P. manshurica, transcriptomics and metabolomics were used for joint analysis. The results showed that the minimum inhibitory concentration (MIC) of P. manshurica was 2 µL/mL, and the combined multi omics analyses indicated that the treatment of the CEO disrupted the ABC transporters, glycophospholipid metabolism, and nucleotide metabolism of P. manshurica, leading to the disruption of the integrity of P. manshurica cell wall and cell membrane, resulting in energy and metabolic dysfunction, and ultimately achieving the effect of inhibiting P. manshurica. The results of this study provided new insights into the mechanism of P. manshurica inhibition by CEOs, and provide a reference basis for the development of food-related bacteriostatic agents by CEOs.

To investigate the effects of lemongrass essential oil on the key volatile aroma compounds of pickled radish (PR) during storage, this study used headspace–gas chromatography–ion mobility spectrometry, fingerprint analysis, multivariate statistical analysis, and molecular docking to study different PR samples. The results indicated that a total of 48 volatile aromatic compounds were identified. Fingerprint analysis revealed that the aroma profiles of samples at different storage stages were different. Using the screening criteria of p < 0.05 and variable importance for the projection > 1 in multivariate statistical analysis, and relative odor activity value > 1, six potential key aroma compounds were selected. Furthermore, phenylethyl acetate, β-ocimene, 4-heptanone, and limonene were determined as the key aroma compounds that affect the PR aroma profile after adding lemongrass essential oil. Moreover, the addition of lemongrass essential oil increased the fruit and sweet aroma of PR samples during storage. The results of molecular docking indicated that the recognition of these four odors was mainly accomplished through hydrophobic interactions and hydrogen bond interactions by docking OR1A1 and OR5M3 receptors. This study can offer a preliminary foundation and theoretical support for the in-depth exploration of the paocai industry.