分子动力学模拟研究甜味感受机理

Molecular mechanism of sweetness studied by dynamic molecular simulation model

采用分子动力学模拟方法,对人工甜味受体C60(OH)20与3种单糖(葡萄糖、果糖、半乳糖)、3种双糖(蔗糖、麦芽糖、乳糖)及甜味抑制剂Na-PMP的相互作用过程分别进行了研究。结果表明:甜味剂的甜度与其和C60(OH)20的结合能有关,在相同条件下,甜味剂的甜度越低,其与C60(OH)20的结合能越小;当Na-PMP与C60(OH)20摩尔比越大时,两者的结合能也越大。此外,C60(OH)20优先自发识别甜味抑制剂,甜味抑制剂与C60(OH)20形成氢键的同时也会与蔗糖分子形成氢键,从而导致了蔗糖分子与C60(OH)20的识别作用受阻,这在一定程度上解释了甜味抑制机理。

The interaction of C60（OH） 20with three monosaccharides（glucose,fructose,galactose）,three disaccharides（sucrose,maltose,lactose） and sweetness inhibitor Na-PMP were studied by molecular dynamic simulation model.The results showed that the sweetener＇s sweetness was related to the binding energy between the sweetener and C60（OH） 20.Under the same condition,the lower the sweetness was,the less the binding energy was.The binding energy became higher as the ratio of Na-PMP and C60（OH） 20increased.C60（OH） 20 recognized sweetness inhibitor easily,and form hydrogen bonds with the inhibitor.At the same time,the hydrogen bonds would also form between sweetness inhibitor and sucrose,which interfered with the interaction of C60（OH） 20and sucrose.This explained the mechanism of sweet inhibitor in a certain degree.