食品与发酵工业 >

2022 , Vol. 48 >Issue 15: 185 - 192

DOI: https://doi.org/10.13995/j.cnki.11-1802/ts.031287

研究报告

紫贻贝(Mytilus edulis)蛋白计算机模拟消化物活性的生物信息学分析

  • 陈艳楠 ,
  • 邱智军 ,
  • 刘学强 ,
  • 任国艳 ,
  • 李文洁 ,
  • 张梦圆 ,
  • 赵渊 ,
  • 张彬
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  • 1(河南科技大学 食品与生物工程学院,河南 洛阳,471000)
    2(河北科技大学 食品与生物学院,河北 石家庄,050000)
    3(河南科技大学 农学院/牡丹学院,河南 洛阳,471000)
第一作者:硕士研究生(张彬副教授为通信作者,E-mail:bzhang@haust.edu.cn)

收稿日期: 2022-03-07

  修回日期: 2022-04-06

  网络出版日期: 2022-09-02

基金资助

国家重点研发计划项目(2018YFD0901102);国家自然科学基金项目(31701536)

收起

Bioinformatics analysis of the bioactivities of in silico digest from Mytilus edulis proteins

  • CHEN Yannan ,
  • QIU Zhijun ,
  • LIU Xueqiang ,
  • REN Guoyan ,
  • LI Wenjie ,
  • ZHANG Mengyuan ,
  • ZHAO Yuan ,
  • ZHANG Bin
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  • 1(College of Food and Bioengineering, Henan University of Science and Technology, Luoyang 471000, China)
    2(College of Food Science and Biology, Hebei University of Science and Technology, Shijiazhuang 050000, China)
    3(College of Agriculture/college of tree peony, Henan University of Science and Technology, Luoyang 471000, China)

Received date: 2022-03-07

  Revised date: 2022-04-06

  Online published: 2022-09-02

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摘要

贻贝(Mytilus sp.)是我国常见的养殖贝类之一,具有很高的食用价值。然而,我国目前贻贝产品仍以活鲜品为主,产品单一,资源利用不足。对紫贻贝(Mytilus edulis)蛋白进行模拟消化获得寡肽(二肽至五肽),通过PeptideRanker活性评分以及理化性质分析,从这些寡肽中筛选出9条具有潜在研究价值的多肽。通过ADMET分析和BIOPEP-UWM生物活性预测,发现其中7条寡肽具有血管紧张素转换酶(angiotensin converting enzyme, ACE)抑制活性,7条寡肽具有二肽基肽酶-IV(dipeptidyl peptidase-IV, DPP-IV)抑制活性。通过SwissDock和iDPPIV-SCM进一步筛选,确定QYGGR和HMR分别具有最优的ACE和DPP-IV抑制活性。通过分子对接发现,QYGGR和ACE以及HMR和DPP-IV能够形成稳定的复合物,其CDOCKER能值分别为-156.078和-92.410 kcal/mol,其中QYGGR通过与ACE分子中的8个氨基酸残基发生相互作用而产生抑制。HMR通过与DPP-IV S1中的5个,S2中的3个以及S3中的1个氨基酸残基发生相互作用而产生抑制。该研究结果为紫贻贝营养价值的阐释以及紫贻贝来源的生物活性肽的开发提供了理论依据。

关键词： 紫贻贝; in silico消化; 血管紧张素转换酶抑制肽; 二肽基肽酶IV抑制肽; 分子对接

本文引用格式

陈艳楠 , 邱智军 , 刘学强 , 任国艳 , 李文洁 , 张梦圆 , 赵渊 , 张彬 . 紫贻贝(Mytilus edulis)蛋白计算机模拟消化物活性的生物信息学分析[J]. 食品与发酵工业, 2022 , 48(15) : 185 -192 . DOI: 10.13995/j.cnki.11-1802/ts.031287

Abstract

Mussel (Mytilus sp.) is one of the vastly cultured shellfish in China with high nutritional value. However, the mussel products in China are still dominated by fresh products with insufficient resource utilization. In this study, in silico digestion of Mytilus edulis proteins produced a series of oligopeptides (dipeptide to pentapeptide). Nine peptides with potential research value were selected from these oligopeptides based on the PeptideRanker score and physicochemical property analysis. It was further found by the ADMET analysis and BIOPEP-UWM bioactivity prediction that seven oligopeptides had potential angiotension converting enzyme (ACE) inhibitory activity and seven oligopeptides had potential dipeptidyl peptidase-IV (DPP-IV) inhibitory activity. Through further screening by SwissDock and iDPPIV-SCM, it was determined that QYGGR and HMR had the best ACE and DPP-IV inhibition activities, respectively. The interaction between QYGGR and ACE (CDOCKER energy: -156.078 kcal/mol), and between HMR and DPP-IV (CDOCKER energy: -92.410 kcal/mol) could form a stable complex, respectively, in which inhibition on ACE could be resulted from the interaction by QYGGR with eight amino acid residues of ACE, and inhibition on DPP-IV could be resulted from the interaction by HMR with five residues in S1, three residues in S2 and one residue in S3 pocket of DPP-IV. This study provides a theoretical basis for the interpretation of the nutritional value of M.edulis and the development of bioactive peptides derived from M.edulis.

Key words： Mytilus edulis; in silico digestion; angiotensin converting enzyme inhibitory peptides; dipeptidyl peptidase-IV inhibitory peptides; molecular docking

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