Food and Fermentation Industries >

2024 , Vol. 50 >Issue 20: 104 - 112

DOI: https://doi.org/10.13995/j.cnki.11-1802/ts.037870

Peptidomics combined with molecular docking screening for antithrombotic peptides from sea cucumber (Holothuria leucospilota)

  • LI Hanqi ,
  • WANG Zhijun ,
  • ZHENG Qingyao ,
  • SONG Chunyong ,
  • CHEN Zhongqin ,
  • TAN Mingtang ,
  • LIN Haisheng ,
  • CAO Wenhong
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  • 1(College of Food Science and Technology, Guangdong Ocean University, National Research and Development Branch Center for Shellfish Processing (Zhanjiang), Guangdong Provincial Key Laboratory of Aquatic Products Processing and Safety, Guangdong Provincial Engineering Technology Research Center of Seafood, Guangdong Province Engineering Laboratory for Marine Biological Products, Zhanjiang 524088, China)
    2(Collaborative Innovation Center of Seafood Deep Processing, Dalian Polytechnic University, Dalian 116034, China)

Received date: 2023-11-06

  Revised date: 2023-12-06

  Online published: 2024-11-01

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Abstract

Based on peptidomics combined with molecular docking technology, active peptides with antithrombotic effects were screened from Holothuria leucospilota. LC-MS/MS technology was used to characterize the full peptide spectrum of the enzymatic hydrolysate of sea cucumber, and a small-scale candidate peptide library was established through simple separation and purification.At the same time, bioinformatics software was used to analyze the physicochemical properties of the peptide library and evaluate the feasibility of the anti-thrombotic activity screening method.Using Discovery Studio software to screen potential antithrombotic peptide sequences by molecular docking based on the binding mode of recombinant hirudin fragment (HIRV2) and thrombin, the antithrombotic activity of artificially synthesized peptides was evaluated using four indicators, including activated partial thromboplatin time, prothrombin time, thrombin time, and thrombin inhibition rate.Results showed that the enzymatic hydrolysate of sea cucumber contained 1 795 peptide sequences.116 peptide sequences with a relative molecular weight of 1-3 kDa were selected to establish a candidate peptide library.Six potential antithrombotic active peptides (CDOCKER ENERGY was higher than HIRV2) were screened through molecular docking.SCp-1 and SCp-2 were closely bound to the 10 amino acid residues of thrombin, indicating that they were potential antithrombotic peptides.In vitro activity showed that both SCp-1 and SCp-2 exhibited (P＜0.05) a dose-dependent endogenous anticoagulant activity and a common pathway anticoagulant activity.Compared to the two, SCp-1 exhibited stronger anticoagulant activity in the endogenous pathway, while SCp-2 exhibited better anticoagulant activity in the common pathway.In summary, two novel foodborne antithrombotic peptides were successfully screened from the enzymatic hydrolysis products of sea cucumber through peptide omics combined with molecular docking.

Key words： sea cucumber (Holothuria leucospilota); peptidomics; bioinformatics; molecular docking; antithrombotic peptide

Cite this article

LI Hanqi , WANG Zhijun , ZHENG Qingyao , SONG Chunyong , CHEN Zhongqin , TAN Mingtang , LIN Haisheng , CAO Wenhong . Peptidomics combined with molecular docking screening for antithrombotic peptides from sea cucumber (Holothuria leucospilota)[J]. Food and Fermentation Industries, 2024 , 50(20) : 104 -112 . DOI: 10.13995/j.cnki.11-1802/ts.037870

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