Prediction, molecular docking and identification of novel umami hexapeptides derived from Atlantic cod (Gadus morhua)

Summary This paper investigated umami hexapeptides derived from myosin of Atlantic cod ( Gadus morhua ) using homology modelling, molecular docking, taste evaluation and e‐tongue verification. After hydrolysing and prediction in silico , potential bioactivity, toxicity and physicochemical properties of 48 hexapeptides were predicted. Five hexapeptides were selected to dock with the T1R1–T1R3 homology model which was built with SWISS‐MODEL. Docking results showed that the five hexapeptides could enter the docking region, and INKPGL, SDSCIR and GPDPER had the lowest CDOKER_ENERGY. E‐tongue result showed that the umami and richness value of all the three hexapeptides in 0.4 mg mL −1 were higher than a 0.1% MSG solution. Sensory evaluation result showed that INKPEL had the strongest umami taste among the three hexapeptides and the umami threshold value was 0.25 mg mL −1 . These results suggested that homology modelling can be used for predicting umami peptides, and three umami hexapeptides were identified by in silico screening.