Dual-function activity prediction of fingered citron: Integrating hypotensive and Hypolipidaemic effects via molecular docking and QSAR methods

IF 8.5 1区农林科学 Q1 CHEMISTRY, APPLIED

Food Chemistry Pub Date : 2025-03-28 DOI:10.1016/j.foodchem.2025.143929

Yuming Zhong, Ningjing Zhou, Huifan Liu, Bingting Lu, Huang Peng, Jialin Chen, Canhuan Liang, Lin Zhang

{"title":"Dual-function activity prediction of fingered citron: Integrating hypotensive and Hypolipidaemic effects via molecular docking and QSAR methods","authors":"Yuming Zhong, Ningjing Zhou, Huifan Liu, Bingting Lu, Huang Peng, Jialin Chen, Canhuan Liang, Lin Zhang","doi":"10.1016/j.foodchem.2025.143929","DOIUrl":null,"url":null,"abstract":"For the further research of peptides with hypotensive and hypolipidaemic capacities. This study highlighted the both capacities of Fingered Citron Hydrolysates (FCH). In vitro results shown FCH inhibited ACE activity (slope: −0.11), exhibited pancreatic lipase inhibitory capacity (slope: 22.53), and cholesterol esterase inhibitory capacity (63.25 % at 30 mg/mL). The peptides APPDPIL, DAPIFH, NIPVIGF, and QIPGLN exhibited both these capacities. Active screening and in silico simulations were used for discovery and validation. Notably, in silico simulations validated our hypotheses, with Quantitative Structure-Activity Relationship (QSAR) models used to predict the values of hypotensive and hypolipidaemic peptides; molecular docking confirmed the interaction modes. Additionally, this study discusses the active sites and characteristics of hypotensive and hypolipidaemic peptides. The workflow in this study may also provide a viable approach for research on dual-and multifunctional peptides.","PeriodicalId":318,"journal":{"name":"Food Chemistry","volume":"183 1","pages":""},"PeriodicalIF":8.5000,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Food Chemistry","FirstCategoryId":"97","ListUrlMain":"https://doi.org/10.1016/j.foodchem.2025.143929","RegionNum":1,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, APPLIED","Score":null,"Total":0}

引用次数: 0

Abstract

For the further research of peptides with hypotensive and hypolipidaemic capacities. This study highlighted the both capacities of Fingered Citron Hydrolysates (FCH). In vitro results shown FCH inhibited ACE activity (slope: −0.11), exhibited pancreatic lipase inhibitory capacity (slope: 22.53), and cholesterol esterase inhibitory capacity (63.25 % at 30 mg/mL). The peptides APPDPIL, DAPIFH, NIPVIGF, and QIPGLN exhibited both these capacities. Active screening and in silico simulations were used for discovery and validation. Notably, in silico simulations validated our hypotheses, with Quantitative Structure-Activity Relationship (QSAR) models used to predict the values of hypotensive and hypolipidaemic peptides; molecular docking confirmed the interaction modes. Additionally, this study discusses the active sites and characteristics of hypotensive and hypolipidaemic peptides. The workflow in this study may also provide a viable approach for research on dual-and multifunctional peptides.

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Food Chemistry 工程技术-食品科技

CiteScore

16.30

自引率

10.20%

发文量

3130

审稿时长

122 days

期刊介绍： Food Chemistry publishes original research papers dealing with the advancement of the chemistry and biochemistry of foods or the analytical methods/ approach used. All papers should focus on the novelty of the research carried out.