Computer Simulation Evaluation of Angiotensin-Converting Enzyme Inhibitory Peptides from Gadus morhua Myoglobin
Keywords:
Gadus morhua myoglobin, Angiotensin-converting enzyme, Computer simulation, Molecular dockingAbstract
The primary objective of this study is to assess the likelihood of occurrence and abundance of bioactive peptides in Gadus morhua myoglobin through computer simulations of gastrointestinal digestion. The amino acid sequence of myoglobin was retrieved from the NCBI database, imported into Peptide Cutter, and subjected to enzymatic hydrolysis simulations using various enzymes. The resulting short peptides were then analyzed using BIOPEP-UWM’s “enzymatic tool.” Additionally, their physicochemical properties and toxicity characteristics were evaluated using Toxin Pred. Furthermore, the findings were imported into Peptide Ranker to prioritize peptide activities, leading to the identification of two angiotensin-converting enzyme (ACE) inhibitory peptides, CW and LFPK. The peptides exhibiting higher activity were subjected to molecular docking with ACE to investigate the inhibitory mechanisms of CW and LFPK, providing valuable insights for future research on discovering ACE inhibitory peptides from food sources.
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