The Role of Phytosterol Derivatives in Inhibiting LuxS-Mediated Quorum Sensing and Biofilm Formation in Vibrio parahaemolyticus.

IF 2.5 4区生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY

Molecular Biotechnology Pub Date : 2025-09-03 DOI:10.1007/s12033-025-01509-2

Shubhi Singh, Sahithya Selvakumar, Priya Swaminathan

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引用次数: 0

Abstract

Vibrio parahaemolyticus, a halophilic bacterium of the Vibrionaceae family, is a notable opportunistic pathogen that affects aquatic organisms, such as shrimp and fish. The LuxS enzyme, a Zn²-dependent metalloenzyme, governs the synthesis of autoinducer-2 (AI-2), a conserved quorum-sensing molecule that modulates gene expression related to virulence in Vibrio species and Escherichia coli. This study aimed to investigate the inhibitory potential of marine algae-derived bioactive compounds against the LuxS/AI-2 quorum-sensing system in Vibrio parahaemolyticus. Structural and functional characterization of the LuxS protein was performed using various bioinformatics tools. Virtual screening and molecular docking of 20 selected compounds identified Brassicasterol as having the strongest binding affinity (- 8.1 kcal/mol), while Stigmasterol, with a slightly lower docking score (- 8.0 kcal/mol), showed greater stability in a 300 ns molecular dynamics (MD) simulation. Subsequent analyses, including Molecular Mechanics/Poisson-Boltzmann Surface Area (MM-PBSA) and Principal Component Analysis (PCA), confirmed the sustained interaction of Stigmasterol with the LuxS protein. These findings highlight Stigmasterol as a promising inhibitor of LuxS-mediated quorum sensing and support its potential as a candidate for anti-virulence therapeutic intervention in Vibrio parahaemolyticus infections.

查看原文本刊更多论文

植物甾醇衍生物在抑制luxs介导的群体感应和副溶血性弧菌生物膜形成中的作用。

副溶血性弧菌是弧菌科的一种嗜盐细菌，是一种显著的条件致病菌，影响水生生物，如虾和鱼。LuxS酶是一种依赖锌的金属酶，控制着自诱导剂-2 （AI-2）的合成，自诱导剂-2是一种保守的群体感应分子，可调节与弧菌和大肠杆菌毒力相关的基因表达。本研究旨在探讨海藻衍生的生物活性化合物对副溶血性弧菌LuxS/AI-2群体感应系统的抑制潜力。利用各种生物信息学工具对LuxS蛋白进行结构和功能表征。对20个化合物进行虚拟筛选和分子对接，发现油菜甾醇的结合亲和力最强（- 8.1 kcal/mol），而豆甾醇的对接评分略低（- 8.0 kcal/mol），在300 ns分子动力学（MD）模拟中表现出更强的稳定性。随后的分析，包括分子力学/泊松-玻尔兹曼表面积（MM-PBSA）和主成分分析（PCA），证实了豆甾醇与LuxS蛋白的持续相互作用。这些发现强调了豆甾醇作为luxs介导的群体感应的有希望的抑制剂，并支持其作为副溶血性弧菌感染的抗毒性治疗干预的候选药物的潜力。

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

Molecular Biotechnology 医学-生化与分子生物学

CiteScore

4.10

自引率

3.80%

发文量

165

审稿时长

6 months

期刊介绍： Molecular Biotechnology publishes original research papers on the application of molecular biology to both basic and applied research in the field of biotechnology. Particular areas of interest include the following: stability and expression of cloned gene products, cell transformation, gene cloning systems and the production of recombinant proteins, protein purification and analysis, transgenic species, developmental biology, mutation analysis, the applications of DNA fingerprinting, RNA interference, and PCR technology, microarray technology, proteomics, mass spectrometry, bioinformatics, plant molecular biology, microbial genetics, gene probes and the diagnosis of disease, pharmaceutical and health care products, therapeutic agents, vaccines, gene targeting, gene therapy, stem cell technology and tissue engineering, antisense technology, protein engineering and enzyme technology, monoclonal antibodies, glycobiology and glycomics, and agricultural biotechnology.