Department of Chemical and Bioprocess Engineering, School of Engineering, Pontificia Universidad Católica de Chile, Avenida Vicuña Mackenna 4860, Santiago, Chile; Institute of Chemistry, Pontificia Universidad Católica de Valparaíso, Valparaíso, Chile.
Institute for Biological and Medical Engineering, Schools of Engineering, Medicine and Biological Sciences, Avenida Vicuña Mackenna 4860, Santiago, Chile.
Food Chem. 2018 Oct 30;264:164-171. doi: 10.1016/j.foodchem.2018.04.113. Epub 2018 Apr 26.
Natural sweeteners, such as stevia and thaumatin, exert their sweet taste by specifically binding to sweet taste receptors. However, the molecular basis of their sweetening power remains to be ascertained. In the present study, we built a comparative model of the hT1R2 and hT1R3 subunits in order to characterize their interactions with natural, non-caloric sweeteners - from glycosylated terpenoids to sweet proteins - at the molecular level. The binding free energy between hT1R2-hT1R3 and sweeteners of different families shows a strong correlation with their sweetness intensity for both, small sweeteners (r = -0.89) and sweet proteins (r = -0.97). The correlation is further improved and generalized throughout all families of sweeteners evaluated, when EC50 values are used instead of relative intensities (r = -0.91). Altogether, these results contribute to a better understanding of the sweetness perception of these sweeteners, and promote the use of docking for better prediction of resulting sweetness.
天然甜味剂，如甜菊糖和莫那甜，通过特异性结合甜味受体来发挥其甜味。然而，其增甜能力的分子基础仍有待确定。在本研究中，我们构建了 hT1R2 和 hT1R3 亚基的比较模型，以便在分子水平上表征它们与天然、无热量甜味剂（从糖基化萜烯到甜味蛋白）的相互作用。hT1R2-hT1R3 与不同家族甜味剂之间的结合自由能与其甜度呈很强的相关性，无论是小分子甜味剂（r= -0.89）还是甜味蛋白（r= -0.97）。当使用 EC50 值而不是相对强度时（r= -0.91），这种相关性在评估的所有甜味剂家族中得到了进一步的改善和推广。总的来说，这些结果有助于更好地理解这些甜味剂的甜度感知，并促进对接的使用，以更好地预测其甜度。
