Prediction of Sweetness and Bitterness of the Steviol Glycosides by Computational Approach

Abstract:

This study investigated the interaction between a series of steviol glycosides(SG) and human taste receptors with computational simulation. Firstly，the homology models of human sweet taste receptors hT1R2/hT1R3 and bitter taste receptor hT2R4 were built. Ramachandran plot and several quality factors were used to check the model quality. Then molecule docking studies between taste receptors and a group of natural SG were performed. The interaction energy and patterns of the docking procession were analyzed. It was found that the docking results of SG were obviously correlated with their sweetness and bitterness. So the probable flavor of other SG could be predicted by the computational approach. In addition，the sweetness and bitterness of SG showed different trends with the change in amount of glucose residues at the C-13 and C-19 positions，which appeared to be caused by the unique structure of the taste receptors. Finally，the study predicted the flavor of several modified SG and subsequently suggested possible potent sweeteners.