Exploring Tenebrio molitor as a source of low-molecular-weight antimicrobial peptides using a n in silico approach: correlation of molecular features and molecular docking.

IF 3.3 2区农林科学 Q1 AGRICULTURE, MULTIDISCIPLINARY

Journal of the Science of Food and Agriculture Pub Date : 2024-10-16 DOI:10.1002/jsfa.13949

Teresa Gonzalez-de la Rosa, Elvira Marquez-Paradas, Maria J Leon, Sergio Montserrat-de la Paz, Fernando Rivero-Pino

{"title":"Exploring Tenebrio molitor as a source of low-molecular-weight antimicrobial peptides using a n in silico approach: correlation of molecular features and molecular docking.","authors":"Teresa Gonzalez-de la Rosa, Elvira Marquez-Paradas, Maria J Leon, Sergio Montserrat-de la Paz, Fernando Rivero-Pino","doi":"10.1002/jsfa.13949","DOIUrl":null,"url":null,"abstract":"Background: Yellow mealworm (Tenebrio molitor) larvae are increasingly recognized as a potential source of bioactive peptides due to their high protein content. Antimicrobial peptides from sustainable sources are a research topic of interest. This study aims to characterize the peptidome of T. molitor flour and an Alcalase-derived hydrolysate, and to explore the potential presence of antimicrobial peptides using in silico analyses, including prediction tools, molecular docking and parameter correlations.Results: T. molitor protein was hydrolysed using Alcalase, resulting in a hydrolysate (TMH10A) with a 10% degree of hydrolysis. The peptidome was analysed using LC-TIMS-MS/MS, yielding over 6000 sequences. These sequences were filtered using the PeptideRanker tool, selecting the top 100 sequences with scores >0.8. Bioactivity predictions indicated that specific peptides, particularly WLNSKGGF and GFIPYEPFLKKMMA, showed significant antimicrobial potential, particularly against bacteria, fungi and viruses. Correlations were found between antifungal activity and physicochemical properties such as net charge, hydrophobicity and isoelectric point.Conclusions: The study identified specific T. molitor-derived peptides with strong predicted antimicrobial activity through in silico analysis. These peptides, particularly WLNSKGGF and GFIPYEPFLKKMMA, might offer potential applications in food safety and healthcare. Further experimental validation is required to confirm their efficacy. © 2024 The Author(s). Journal of the Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.","PeriodicalId":17725,"journal":{"name":"Journal of the Science of Food and Agriculture","volume":" ","pages":""},"PeriodicalIF":3.3000,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Science of Food and Agriculture","FirstCategoryId":"97","ListUrlMain":"https://doi.org/10.1002/jsfa.13949","RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"AGRICULTURE, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

Abstract

Background: Yellow mealworm (Tenebrio molitor) larvae are increasingly recognized as a potential source of bioactive peptides due to their high protein content. Antimicrobial peptides from sustainable sources are a research topic of interest. This study aims to characterize the peptidome of T. molitor flour and an Alcalase-derived hydrolysate, and to explore the potential presence of antimicrobial peptides using in silico analyses, including prediction tools, molecular docking and parameter correlations.

Results: T. molitor protein was hydrolysed using Alcalase, resulting in a hydrolysate (TMH10A) with a 10% degree of hydrolysis. The peptidome was analysed using LC-TIMS-MS/MS, yielding over 6000 sequences. These sequences were filtered using the PeptideRanker tool, selecting the top 100 sequences with scores >0.8. Bioactivity predictions indicated that specific peptides, particularly WLNSKGGF and GFIPYEPFLKKMMA, showed significant antimicrobial potential, particularly against bacteria, fungi and viruses. Correlations were found between antifungal activity and physicochemical properties such as net charge, hydrophobicity and isoelectric point.

Conclusions: The study identified specific T. molitor-derived peptides with strong predicted antimicrobial activity through in silico analysis. These peptides, particularly WLNSKGGF and GFIPYEPFLKKMMA, might offer potential applications in food safety and healthcare. Further experimental validation is required to confirm their efficacy. © 2024 The Author(s). Journal of the Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.

查看原文本刊更多论文

使用一种硅学方法探索作为低分子量抗菌肽来源的 Tenebrio molitor：分子特征和分子对接的相关性。

背景：黄粉虫（Tenebrio molitor）幼虫因其蛋白质含量高，越来越被认为是生物活性肽的潜在来源。来自可持续来源的抗菌肽是一个令人感兴趣的研究课题。本研究旨在描述褐飞虱面粉和阿尔卡拉酶衍生水解物的肽组特征，并利用硅学分析（包括预测工具、分子对接和参数相关性）探索抗菌肽的潜在存在：结果：使用钙化酶水解 T. molitor 蛋白质，得到水解度为 10% 的水解物 (TMH10A)。使用 LC-TIMS-MS/MS 分析了肽组，得到了 6000 多个序列。使用 PeptideRanker 工具对这些序列进行筛选，选出得分大于 0.8 的前 100 个序列。生物活性预测表明，特定的肽，尤其是 WLNSKGGF 和 GFIPYEPFLKKMMA，显示出显著的抗菌潜力，特别是对细菌、真菌和病毒。研究还发现了抗真菌活性与净电荷、疏水性和等电点等理化性质之间的相关性：结论：本研究通过硅学分析确定了具有较强预测抗菌活性的褐藻多肽。这些肽，尤其是 WLNSKGGF 和 GFIPYEPFLKKMMA，可能会在食品安全和医疗保健领域提供潜在的应用。要确认它们的功效，还需要进一步的实验验证。© 2024 作者。John Wiley & Sons Ltd 代表化学工业协会出版的《食品与农业科学杂志》。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of the Science of Food and Agriculture 工程技术-农业综合

CiteScore

8.10

自引率

4.90%

发文量

634

审稿时长

3.1 months

期刊介绍： The Journal of the Science of Food and Agriculture publishes peer-reviewed original research, reviews, mini-reviews, perspectives and spotlights in these areas, with particular emphasis on interdisciplinary studies at the agriculture/ food interface. Published for SCI by John Wiley & Sons Ltd. SCI (Society of Chemical Industry) is a unique international forum where science meets business on independent, impartial ground. Anyone can join and current Members include consumers, business people, environmentalists, industrialists, farmers, and researchers. The Society offers a chance to share information between sectors as diverse as food and agriculture, pharmaceuticals, biotechnology, materials, chemicals, environmental science and safety. As well as organising educational events, SCI awards a number of prestigious honours and scholarships each year, publishes peer-reviewed journals, and provides Members with news from their sectors in the respected magazine, Chemistry & Industry . Originally established in London in 1881 and in New York in 1894, SCI is a registered charity with Members in over 70 countries.