Verification of the interaction between human bitter taste receptor T2R46 and polyphenols; Computational chemistry approach

Abstract

Recent studies have indicated that the activation of bitter taste receptors (T2R) expressed in gastrointestinal secretory cells has a regulatory effect on the secretion of gastrointestinal hormones. Polyphenols are known to be ingested at a daily intake of 5 g or more and commonly have a bitter taste. Consequently, the interaction between the bitter taste receptor T2R46 and 490 polyphenols was investigated using in silico simulation techniques. It was demonstrated that W883.32 and E2657.39 play a pivotal role in the recognition of polyphenols and known ligands by T2R46, with frequent interactions observed, particularly with flavonoids. The results of the quantitative structure-activity relationship (QSAR) analysis demonstrated a high degree of correlation (R2 = 0.9359) between polyphenols and T2R46 in a model that incorporated molecular interaction field regions and branching scales. Furthermore, known ligands were also found to fit this model (R2 = 0.9155). These findings suggest that polyphenols may act as T2R46 ligands.

Keywords

• Polyphenol
• T2R46
• Molecular docking simulation
• Quantitative structure-activation relationship