基于分子对接技术研究香气物质对蔗糖的增甜作用机制

Study on sweetening mechanism of aroma compounds on sucrose based on molecular docking technology

利用分子对接软件Autodock构建了T1R2-蔗糖复合体来研究15种香气物质对蔗糖的增甜作用机制。对接结果显示,15种香气物质与T1R2-蔗糖复合体和T1R3均有一定的亲和力。其中,在蔗糖存在的前提下,香气物质可以通过氢键和疏水键与甜味受体上的氨基酸残基进行相互作用,GLU758、LEU331、ASN757、ARG247、ASN44、ASN755、VAL512、GLN754、ASP249、ASN759、THR724是小分子香气物质与甜味受体形成氢键的重要位点,这些氨基酸残基激活甜味受体,以实现其增甜效果。此外,通过分析对接构象,这15种香气物质均在ATD和TMD区域与甜味受体的发生相互作用,从而激发甜味信号来使人体感知到甜味。本实验解析了15种香气物质对蔗糖的增甜效果的分子作用机制,为进一步验证小分子香气物质增甜效果提供理论基础,同时为新型甜味剂的开发研究提供了思路。

T1R2 sucrose complex was constructed by molecular docking software Autodock to study the sweetening mechanism of 15 aroma substances on sucrose.Docking results showed that 15 aroma compounds had certain affinity with T1R2 sucrose complex and T1R3.In the presence of sucrose,aroma substances could interact with amino acid residues on sweet taste receptors through hydrogen bonds and water dispersing bonds.GLU758,LEU331,ASN757,ARG247,ASN44,ASN755,VAL512,GLN754,ASP249,ASN759 and THR724 were important sites for small molecule aroma substances to form hydrogen bonds with sweet taste receptors.These amino acid residues activated sweet taste receptors to achieve their sweetening effect.By analyzing the docking conformation,these 15 aroma substances all interacted with sweet receptors in ATD and TMD regions,thus stimulating sweet signals to make the human body feel sweet.The molecular mechanism of 15 aroma substances on the sweetening effect of sucrose was analyzed.It provides a theoretical basis for further verifying the sweetening effect of small molecular aroma substances,and provides ideas for the development and research of new sweeteners.