The Institute of Biochemistry, Food and Nutrition, The Robert H Smith Faculty of Agriculture, Food and Environment, The Hebrew University, 76100 Rehovot, Israel; The Fritz Haber Center for Molecular Dynamics, The Hebrew University, Jerusalem 91904, Israel.
The Institute of Biochemistry, Food and Nutrition, The Robert H Smith Faculty of Agriculture, Food and Environment, The Hebrew University, 76100 Rehovot, Israel; The Fritz Haber Center for Molecular Dynamics, The Hebrew University, Jerusalem 91904, Israel.
Food Chem. 2020 Jun 15;315:126286. doi: 10.1016/j.foodchem.2020.126286. Epub 2020 Jan 25.
Sweet taste is a cue for calorie-rich food and is innately attractive to animals, including humans. In the context of modern diets, attraction to sweetness presents a significant challenge to human health. Most known sugars and sweeteners bind to the Venus Fly Trap domain of T1R2 subunit of the sweet taste heterodimer. Because the sweet taste receptor structure has not been experimentally solved yet, a possible approach to finding sweet molecules is virtual screening using compatibility of candidate molecules to homology models of sugar-binding site. Here, the constructed structural models, docking and scoring schemes were validated by their ability to rank known sweet-tasting compounds higher than properties-matched random molecules. The best performing models were next used in virtual screening, retrieving recently patented sweeteners and providing novel predictions.
甜味是高热量食物的信号，对包括人类在内的动物具有天生的吸引力。在现代饮食的背景下，对甜味的吸引力对人类健康构成了重大挑战。大多数已知的糖和甜味剂与甜味异二聚体 T1R2 亚基的 Venus Fly Trap 结构域结合。由于甜味受体的结构尚未通过实验确定，因此寻找甜味分子的一种可能方法是使用候选分子与糖结合位点的同源模型的兼容性进行虚拟筛选。在这里，通过将已知的甜味化合物的排名高于性质匹配的随机分子的能力来验证所构建的结构模型、对接和评分方案。接下来，使用性能最佳的模型进行虚拟筛选，检索最近获得专利的甜味剂并提供新的预测。
