Exploring the Molecular Interactions between Volatile Compounds in Coconut Shell Liquid Smoke and Human Bitter Taste TAS2R46 Based on the Molecular Docking and Molecular Dynamics

TAS2R46, a bitter taste receptor, is crucial for detecting harmful substances. Understanding its molecular interactions with bitter compounds could help develop bitter taste modulators for the food and pharmaceutical industries. However, such interactions had remained underexplored. A computational method was utilized in this investigation to examine the binding interactions between TAS2R46 and the bitter components of liquid smoke. By utilizing molecular docking and molecular dynamics simulations, one may analyze the modes of binding, the stability of these interactions, and the essential residues at the binding site. The human TAS2R46 protein (PDB ID 7XP6) had been selected for this study. Molecular docking was employed to predict the binding modes and affinity of the liquid smoke’s ligands to the TAS2R46 receptor. Subsequently, molecular dynamics simulations were conducted to analyze the stability and dynamics of the TAS2R46-liquid smoke ligand complexes over a 100 ns timeframe. Our computational findings revealed that the nine teen-reported compounds of liquid smoke could indeed bind to TAS2R46. Delta energy component calculations had indicated the stability of these ligand-receptor complexes, with 1-(2,4,6-trihydroxyphenyl)-ethanone showing the most favorable binding energy. These results provided crucial insights into the molecular basis of bitter taste perception and may have implications for the food industry and drug development. In conclusion, this research bridged a critical knowledge gap by providing a molecular-level understanding of how TAS2R46 interacted with bitter compounds in liquid smoke.