Proline-Based Structural Rules for Predicting PEP Inhibitory Peptides from Food Proteins

Shang-Ming Huang developed a four-rule screening framework to discover prolyl endopeptidase inhibitory peptides from food proteins. The framework was applied to 243 food proteins via in silico hydrolysis, and 14 candidate peptides were synthesized and validated in vitro. Molecular dynamics and quantum mechanical analyses revealed key binding interactions.

Use Cases

• Prioritizing candidate inhibitory peptides based on proline presence and motif rules.
• Evaluating peptide binding potency using molecular dynamics and MM-PBSA analyses.
• Validating in silico hydrolysis predictions with in vitro assays on synthesized peptides.

Strengths

• Framework validated with in vitro results on 14 synthesized peptides (IC50 = 2.12–68.50 μM).
• Analysis includes molecular dynamics, MM-PBSA, and quantum mechanical methods.
• Screening applied to 243 food proteins across five enzyme treatments.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

In silico hydrolysis of food protein sequences followed by in vitro validation.

Freshness

Last updated 2026-05-25 15:07:20; freshness should be verified.