Network pharmacology and molecular docking combined to investigate the mechanism of duck‐derived active peptides in preventing hypertension

Abstract

SummaryThis study investigated the potential target and mechanism of duck‐derived active peptides in preventing hypertension through network pharmacology and molecular docking. Food‐derived active peptides proved to have potent anti‐hypertension activity, but the underlying mechanisms remain unclear. ‘Active peptide‐target’ and protein–protein interaction (PPI) networks were constructed, followed by GO and KEGG enrichment analyses. The top five genes in PPI network were selected as target genes, and associated peptides and targets were subjected to molecular docking and molecular dynamics simulations. Forty‐four active peptides were obtained, and 143 targets were uncovered, twenty‐two of which were associated with hypertension. In PPI network, ACE, MMP2, REN, NOS3 and VCAM1 were main potential targets. Moreover, GO and KEGG enrichment analyses documented that function involved in modulation of blood pressure, endocrine and renin–angiotensin cycle, including impact on membrane raft, membrane microdomain, membrane region and even G protein‐coupled peptide receptor activity, peptide receptor activity, endopeptidase activity and calcium signalling pathway. Molecular docking and molecular dynamics simulations proved that the interaction between active peptides and targets depended on hydrogen. IPIIDYEVSITLGDPEALRDLLGEWVPWQ, AEDEEEINAELTAK, LLCVAV, IQLESVAVNVTIQDFVADVESKLF and GGPDF exhibited the strongest binding ability with ACE, MMP2, NOS3, REN and VCAM1. These findings provided potential key targets for hypertension treatment by duck‐derived active peptides.