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

IF 4.6 Q2 MATERIALS SCIENCE, BIOMATERIALS

ACS Applied Bio Materials 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

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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.

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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。

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来源期刊

ACS Applied Bio Materials Chemistry-Chemistry (all)

CiteScore

9.40

自引率

2.10%

发文量

464