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Docking analysis of phenolic acid and flavonoids with selected TAS2R receptors and in vitro experiment
AbstractCornelian cherry fruits contain a wide range of phenolic acids, flavonoids, and other secondary metabolites. Selected flavonoids may inhibit the perceiving of bitterness, however, the full mechanism with all TAS2R bitter taste receptors is not known. The aim of the study was to determine the inhibitory effect of Cornus mas phenolics against the bitterness receptors TAS2R13 and TAS2R3 through functional in vitro assays and coupling studies. The overall effect was validated by analysing the inhibition of the receptors activity in cells treated with tested cornelian cherry extracts. The strength of interaction with both TAS2R receptors varied between studied compounds with different binding affinity. Most compounds bonded with the TAS2R3 receptor through a long-distant hydrophobic interaction with Trp89A and π–π orbital overlapping—between phenolic and tryptophane aromatic rings. For TAS2R13 observed were various mechanisms of interaction with the compounds. Nonetheless, naringin and quercetin had most similar binding affinity to chloroquine and denatonium—the model agonists for the receptor.
The Contribution of Cornelian Cherry (Cornus mas L.) Alcoholic Beverages on the Sensory, Nutritional and Anti-Nutritional Characteristics—In Vitro and In Silico Approaches
Food producers have focused on novel and attractive raw materials with functional properties. Cornelian cherry (Cornus mas L.) fruits contain numerous compounds that may be beneficial for health. Objective: This study aimed to compare and assess the physicochemical properties and amygdalin levels in brandy and liquor prepared from frozen cornelian cherry fruits. Density functional theory-based B3LYP functionals were used to analyze the spectral and optical properties of amygdalin. The contents of the compounds and volatile products of amygdalin decay were found in two spirituose beverages of Cornus mas, using HPLC and GC-MS. Significant differences in their physicochemical properties were detected between the samples. Alcoholic beverages based on cornelian cherry fruits were rich in a wide range of functional ingredients with a low concentration of amygdalin. In silico analysis showed that orbital density diffusion has a major effect on the physical properties of amygdalin, while differences between the polarities of water and ethanol had no noticeable effect on the spectral properties of the compound. Cornelian cherry-based alcoholic drinks might be interesting functional products with rich aromatic bouquets. The amygdalin concentration is low enough to pose no toxicological threat, but rather shapes the tastory bouquet of the products. Levels of amygdalin may be controlled using the same analytical methods for solutions with different ethanol–water ratios.