Predictive modeling of angiotensin I-converting enzyme inhibitory peptides using various machine learning approaches

Hao Zhu, Ying Hua Zhang, Yu Tang Wang, Daniel P. Russo, Chang Liu, Qian Zhou

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

Food-derived angiotensin I-converting enzyme (ACE) inhibitory peptides could potentially be used as safe supportive therapeutic products for high blood pressure. Theoretical approaches are promising methods with the advantage through exploring the relationships between peptide structures and their bioactivities. In this study, peptides with ACE inhibitory activity were collected and curated. Quantitative structure-activity relationship (QSAR) models were developed by using the combination of various machine learning approaches and chemical descriptors. The resultant models have revealed several structure features accounting for the ACE inhibitions. 14 new dipeptides predicted to lower blood pressure by inhibiting ACE were selected. Molecular docking indicated that these dipeptides formed hydrogen bonds with ACE. Five of these dipeptides were synthesized for experimental testing. The QSAR models developed were proofed to design and propose novel ACE inhibitory peptides. Machine learning algorithms and properly selected chemical descriptors can be promising modeling approaches for rational design of natural functional food components.

Original languageEnglish (US)
Pages (from-to)12132-12140
Number of pages9
JournalJournal of Agricultural and Food Chemistry
Volume68
Issue number43
DOIs
StatePublished - Oct 28 2020
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Agricultural and Biological Sciences

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