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Research Article | Open Access

Virtual screening, molecular docking and identification of umami peptides derived from Oncorhynchus mykiss

Wenzhu Zhaoa, Lijun Sub, Shitong Huob, Zhipeng Yua(), Jianrong Lib, Jingbo Liuc
School of Food Science and Engineering, Hainan University, Haikou 570228, China
College of Food Science and Engineering, Bohai University, Jinzhou 121013, China
Lab of Nutrition and Functional Food, Jilin University, Changchun 130062, China

Peer review under responsibility of KeAi Communications Co., Ltd.

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Abstract

Oncorhynchus mykiss is delicious and contains abundant flavor substances. However, few studies focused on umami peptides of O. mykiss. In the current work, umami peptides derived from O. mykiss were identified using virtual screening, molecular docking, and electronic tongue analysis. First, the O. mykiss protein was hydrolyzed using the PeptideCutter online enzymolysis program. Subsequently, water-soluble and toxicity screening were performed by Innovagen and ToxinPred software, respectively. The potential peptides were docked with umami receptor T1R1/T1R3. Furthermore, taste properties of potential peptides were validated by electronic tongue. Docking results suggested that the three tetrapeptide EANK, EEAK, and EMQK could enter the binding pocket in the T1R1 cavity, wherein Arg151, Asp147, Gln52, and Arg277 may play key roles in the production of umami taste. Electronic tongue results showed that the umami value of EANK, EEAK, and EMQK were stronger than monosodium glutamate. This work provides a new insight for the screening of umami peptides in O. mykiss.

Keywords

Oncorhynchus mykissUmami peptidesElectronic tongueMolecular docking

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Food Science and Human Wellness
Volume 12 Issue 1,
January 2023
Pages 89-93
DOI: 10.1016/j.fshw.2022.07.026
Cite this article:
Zhao W, Su L, Huo S, et al. Virtual screening, molecular docking and identification of umami peptides derived from Oncorhynchus mykiss. Food Science and Human Wellness, 2023, 12(1): 89-93. https://doi.org/10.1016/j.fshw.2022.07.026
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Molecular docking results of peptides.

Peptide sequenceT1R1
CDocker energy (kcal/mol)CDocker interaction energy (kcal/mol)
ENQK–119.089–92.006
DYEK–118.915–93.119
EEAK–116.395–92.823
DVEK–114.162–104.371
DMGK–112.672–91.911
EEGK–112.326–90.037
DFNK–111.401–97.882
DHVK–111.281–85.628
EANK–110.457–84.206
DFHK–110.213–87.165
SEVK–108.942–100.293
EMQK–108.881–91.116
DYQK–108.741–87.332
NEVK–108.635–87.810
DSSAK–108.234–100.984
DWDK–107.910–92.144
QSDK–107.217–98.784
ENTK–106.093–87.674
AYEK–104.967–98.568
ASGEK–104.807–102.584