中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 海洋研究所
  3. 中国科学院海洋研究所
  4. 实验海洋生物学重点实验室
From Multi-Species Screening to Targeted Investigation: Discovery of ACE Inhibitory Peptides in Gigantidas platifrons via Peptidomics, Virtual Screening, and Molecular Dynamics Simulations

文献类型：期刊论文

作者Zhang, Haorui2,3; Ouyang, Yuhong3,4; Suo, Qishan3,4; Chen, Hao5; Cui, Jie6; Yue, Yang1,3
刊名MOLECULES
出版日期2026-02-24
卷号31期号:5页码:18
关键词ACE inhibitory peptides deep-sea mollusks Gigantidas platifrons molecular dynamics simulations
DOI10.3390/molecules31050757
通讯作者Yue, Yang(yueyang@qdio.ac.cn)
英文摘要Deep-sea mollusks represent untapped resources for searching novel biologically active peptides effectual against many chronic diseases. Here we presented the identification of four novel angiotensin I-converting enzyme (ACE) inhibitory peptides from the deep-sea mollusk Gigantidas platifrons by using a combined approach of peptidomics and virtual screening. Fifteen protein hydrolysates from five deep-sea macroorganisms were prepared using three different proteases and were determined for their ACE inhibitory activities. Pepsin hydrolysate of G. platifrons protein (GPp) demonstrated the highest inhibition rate against ACE at 400 mu g/mL. Then, targeted investigation was conducted on the GPp with peptidomic profiling; more than 3000 peptides were de novo identified, which were then subject to virtual screening using the docking software Smina. Subsequently, 29 peptides were selected and synthesized based on the affinity threshold and the interactions with ACE active sites. More than 58% peptides were biologically active, showing more than 50% inhibition to ACE at 400 mu M. Four peptides, LAAHFAR, YAAPYR, NGAGPYGRP, and FTTFGK, exhibited low micromolar inhibition. The most potent peptide, LAAHFAR with an IC50 of 6.01 +/- 1.06 mu M, was subject to molecular dynamics simulations for revealing atomistic interaction analysis. LAAHFAR forms comprehensively stable hydrogen bonds with the classic active site of ACE, and its N terminal arginine residue is anchored by additional hydrogen bonding to Cys370, Asp377, and Thr372. This study highlights deep-sea mollusks as an important source of novel ACE inhibitory peptides, contributing to the development of new therapeutic ingredients or functional food agents against hypertension.
WOS关键词HYDROLYSATE
资助项目Presidential Fund Initiative for Universities in Qingdao West Coast New Area ; China Postdoctoral Science Foundation[2025M772964] ; Self-Deployed Project of the Institute of Oceanology, Chinese Academy of Sciences[IOCASZZZX107] ; Science and Technology Project of Fujian Province[2024T3057]
WOS研究方向Biochemistry & Molecular Biology ; Chemistry
语种英语
WOS记录号WOS:001713750300001
出版者MDPI
源URL[http://ir.qdio.ac.cn/handle/337002/205112]  
专题海洋研究所_实验海洋生物学重点实验室
通讯作者Yue, Yang
作者单位1.Qingdao Marine Sci & Technol Ctr, Lab Marine Biol & Biotechnol, 1 Wenhai Rd, Qingdao 266237, Peoples R China
2.Nanjing Agr Univ, Coll Life Sci, Nanjing 210014, Peoples R China
3.Chinese Acad Sci, Inst Oceanol, Lab Expt Marine Biol, 88 Haijun Rd, Qingdao 266000, Peoples R China
4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
5.Chinese Acad Sci, Inst Oceanol, Ctr Deep Sea Res, Qingdao 266071, Peoples R China
6.Nanjing Tech Univ, Coll Food Sci & Light Ind, Nanjing 211816, Peoples R China
推荐引用方式
GB/T 7714		 Zhang, Haorui,Ouyang, Yuhong,Suo, Qishan,et al. From Multi-Species Screening to Targeted Investigation: Discovery of ACE Inhibitory Peptides in Gigantidas platifrons via Peptidomics, Virtual Screening, and Molecular Dynamics Simulations[J]. MOLECULES,2026,31(5):18.
APA Zhang, Haorui,Ouyang, Yuhong,Suo, Qishan,Chen, Hao,Cui, Jie,&Yue, Yang.(2026).From Multi-Species Screening to Targeted Investigation: Discovery of ACE Inhibitory Peptides in Gigantidas platifrons via Peptidomics, Virtual Screening, and Molecular Dynamics Simulations.MOLECULES,31(5),18.
MLA Zhang, Haorui,et al."From Multi-Species Screening to Targeted Investigation: Discovery of ACE Inhibitory Peptides in Gigantidas platifrons via Peptidomics, Virtual Screening, and Molecular Dynamics Simulations".MOLECULES 31.5(2026):18.

入库方式： OAI收割

来源：海洋研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。