In silico approach revealed the membrane receptor PHO36 as a new target for synthetic anticandidal peptides.

IF 2.5 4区生物学 Q3 MICROBIOLOGY Future microbiology Pub Date : 2024-01-01 Epub Date: 2024-09-23 DOI:10.1080/17460913.2024.2398904

Francisco Es Lopes, Pedro Fn Souza, Daiane Ms Brito, Felipe P Mesquita, Raquel C Montenegro, Jackson L Amaral, José Ha Filho, Valder N Freire, Rossana A Cordeiro

{"title":"In silico approach revealed the membrane receptor PHO36 as a new target for synthetic anticandidal peptides.","authors":"Francisco Es Lopes, Pedro Fn Souza, Daiane Ms Brito, Felipe P Mesquita, Raquel C Montenegro, Jackson L Amaral, José Ha Filho, Valder N Freire, Rossana A Cordeiro","doi":"10.1080/17460913.2024.2398904","DOIUrl":null,"url":null,"abstract":"Aim: Synthetic antimicrobial peptides (SAMPs) present the potential to fight systemic fungal infections. Here, the PHO36 receptor from Candida albicans was analyzed by in silico tools as a possible target for three anticandidal SAMPs: RcAlb-PepIII, PepGAT and PepKAA.Materials & methods: Molecular docking, dynamics and quantum biochemistry were employed to understand the individual contribution of amino acid residues in the interaction region.Results: The results revealed that SAMPs strongly interact with the PHO36 by multiple high-energy interactions. This is the first study to employ quantum biochemistry to describe the interactions between SAMPs and the PHO36 receptor.Conclusion: This work contributes to understanding and identifying new molecular targets with medical importance that could be used to discover new drugs against systemic fungal infections.","PeriodicalId":12773,"journal":{"name":"Future microbiology","volume":null,"pages":null},"PeriodicalIF":2.5000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11492706/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Future microbiology","FirstCategoryId":"99","ListUrlMain":"https://doi.org/10.1080/17460913.2024.2398904","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/9/23 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"MICROBIOLOGY","Score":null,"Total":0}

引用次数: 0

Abstract

Aim: Synthetic antimicrobial peptides (SAMPs) present the potential to fight systemic fungal infections. Here, the PHO36 receptor from Candida albicans was analyzed by in silico tools as a possible target for three anticandidal SAMPs: RcAlb-PepIII, PepGAT and PepKAA.Materials & methods: Molecular docking, dynamics and quantum biochemistry were employed to understand the individual contribution of amino acid residues in the interaction region.Results: The results revealed that SAMPs strongly interact with the PHO36 by multiple high-energy interactions. This is the first study to employ quantum biochemistry to describe the interactions between SAMPs and the PHO36 receptor.Conclusion: This work contributes to understanding and identifying new molecular targets with medical importance that could be used to discover new drugs against systemic fungal infections.

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

硅学方法揭示了膜受体 PHO36 是合成抗念珠菌肽的新靶标。

目的：合成抗菌肽（SAMPs）具有抗全身真菌感染的潜力。在此，我们利用硅学工具分析了白色念珠菌的 PHO36 受体，并将其作为三种抗念珠菌 SAMPs 的可能靶标：RcAlb-PepIII、PepGAT 和 PepKAA：材料与方法：材料与方法：采用分子对接、动力学和量子生物化学方法了解相互作用区氨基酸残基的各自贡献：结果表明，SAMPs 通过多种高能相互作用与 PHO36 产生了强烈的相互作用。这是首次采用量子生物化学方法描述 SAMPs 与 PHO36 受体之间相互作用的研究：结论：这项研究有助于了解和确定具有重要医学价值的新分子靶点，从而发现抗全身性真菌感染的新药物。

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分钟内获得全文去求助

来源期刊

Future microbiology 生物-微生物学

CiteScore

4.90

自引率

3.20%

发文量

134

审稿时长

6-12 weeks

期刊介绍： Future Microbiology delivers essential information in concise, at-a-glance article formats. Key advances in the field are reported and analyzed by international experts, providing an authoritative but accessible forum for this increasingly important and vast area of research.