Structural Simulation Of Umami Receptor T1R1/T1R3 And The Interaction With Umami Hexapeptides

Amino acids,bifunctional acid,small peptide and other substances in a variety of foods can produce umami taste.Among,umami peptides had an important effect on the taste of food.However,the research on the umami peptides was mainly focused on the separation and purification of small peptides with different flavor properties from the natural products,and the study on the mechanism of taste is less.Umami is sensed by umami receptors,and the possible umami receptors are initially studied,but the mechanism of its action needs to be further elucidated.Therefore,the study on the structure and function of umami receptors,especially the mechanism of the interaction between umami peptides and umami receptor,is of great significance to explore the mechanism of the flavors.In this paper,umami hexapeptides were selected as the research object to study the interaction with umami receptor T1R1 / T1R3,which can provide a theoretical basis for the study of food flavor and the development of new seasonings,but also provide theoretical reference for the study of taste mechanism.The main results of this study were as follows:(1)The three-dimensional structure of flavored receptor was constructed by MODELLER 9.15 and the structure was optimized and then evaluated by Ramachandran plot.The data analysis of Raman spectra shows that 99.5% of ?,? dihedral angles are in the acceptable region or the optimum region.Therefore,according to the critical evaluation principle of 90%,the carbon atom of the dihedral angles was majority of reasonable,the model from the configuration point of view is stable.(2)The dockings of umami hexapeptides and umami receptors were carried out by using molecular docking software AutoDock 4.2,and the optimal binding conformation was obtained by cluster analysis and binding energy.Then the complexs of umami receptor and umami hexapeptide were obtained.(3)The molecular dynamics simulations of the complexs for umami receptor T1R1/T1R3 and umami hexapeptides were performed by GROMACS 5.13.After the simulation,the RMSD of skeletal atoms were calculated.The results showed that the complexs with umami hexapeptides began to enter the steady state after 20 ns.Acording to study the interaction between umami receptor T1R1 / T1R3 and umami hexapeptides,we found the amino residues Cys62,Arg277,Arg281,Trp303 and Ser306 were important to the umami hexapeptides.In addition,The binding energy of different hexapeptides and the receptor was calculated by MM-PBSA,and the results showed that the binding strength between the seven hexapeptides were different.This study provided a theoretical reference for exploring the taste mechanism of umami and umami peptides modification in the future.