Identification of bitter peptides in sufu via homology modeling and molecular docking

Sufu is very popular worldwide, especially among Asians, but sometimes has a slight bitter taste, so the source and mechanism of its bitterness are worth exploring. In this study on the basis of bitter prediction analysis, bitter peptides in sufu were screened via homology modeling and molecular docking. Molecular docking selected 14 peptides that bind to the T2R1 bitter receptor modeled by SWISS-MODEL homology. Peptides with a binding energy of -6.7 kcal mol-1 were selected for solid-phase synthesis based on affinity scoring assessment, and the flavor characteristics of the synthesized peptides were verified through sensory evaluation and electronic tongue. Finally, the Q value of the synthesized peptides was computed, and the content of their hydrophobic side chain groups was evaluated. The molecular docking results showed that bitter peptides of sufu form hydrogen bonds with bitter receptors, and the binding is stable. The flavor characteristics of the synthesized peptides were primarily bitter and umami, and the proportion of hydrophobic side-chain groups in the synthesized peptides was significant. These results provide a theoretical basis for future screening of bitter peptides and improving the bitter taste of fermented bean products. © 2025 Society of Chemical Industry.