Molecular Docking Technique to Simulate the Molecular Interaction between Pro/Glu Dipeptides and Umami Receptor
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Abstract:
In order to explore the molecular interaction between Pro/Glu dipeptides and umami receptors, 12 Pro/Glu dipeptides were synthesized. Based on sensory evaluation, homology modeling and molecular docking technique were used to study the molecular interaction mechanism of Pro/Glu dipeptides with umami receptors Taste receptor type 1 (T1R1), Taste receptor type 3(T1R3) and calcium-sensing receptor (CaSR). The results indicated that the overall umami effect of Pro dipeptides was better than that of Glu dipeptides, Ser-Pro, Ala-Pro, Pro-Ala, Pro-Val, γ-Glu-Met and Gly-Glu were the dipeptides with strong umami. 99.13%, 98.07% and 99.12% of the amino acids in T1R1, T1R3 and CaSR models were in reasonable regions respectively. Asp147, Thr149, Ser172 and Arg277 were the key binding sites of Pro/Glu dipeptides to T1R1which was the key receptor of Glu dipeptides. Glu45, Ser147, Val277 and His278 were the key binding sites to T1R3, and Ser147 was the key binding site between N-γ-Glu dipeptides and T1R3 recrptor. Leu173, Asn176, Gln179, Arg220, Ser244 and Asp275 were the key binding sites to CaSR, and Glu dipeptides were easier to bind to CaSR receptor than Pro dipeptides. The binding between Pro/Glu dipeptides and receptors were mainly through hydrogen bond and hydrophobic interaction. When docking, dipeptides with strong umami were mostly embedded in the depth of the receptor binding pocket, and dipeptides with weak umami were located in the shallow position of the binding pocket and some of their hydrophobic or hydrophilic regions were exposed to the surface of the receptors. Our study elucidated the interaction mechanism between Pro/Glu dipeptides and umami receptors, and laid the foundation for further study of the mechanism of umami peptides.
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The National Natural Science Foundation of China (General Program)