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<p>Quorum sensing (QS) is a critical communication mechanism in foodborne pathogens such as <i>Listeria monocytogenes</i>, <i>Salmonella enterica</i>, and <i>Escherichia coli</i> O157:H7, regulating virulence, motility, and biofilm formation via the <i>LuxS</i>-mediated autoinducer-2 (AI-2) signaling pathway. Inhibition of <i>LuxS</i> offers a promising anti-QS strategy for controlling pathogenic biofilms through natural, non-antibiotic compounds. This study aimed to explore the quorum-sensing inhibitory potential of fatty acid metabolites derived from <i>Lactiplantibacillus plantarum</i> 12 − 3 against <i>LuxS</i> enzymes of these pathogens. Experimentally reported GC–MS data of <i>L. plantarum</i> 12 − 3 under linoleic acid (1–10% w/v) induction were utilized for metabolite identification and retrieval. Fifteen characterized fatty acids were modeled and subjected to molecular docking using AutoDock Vina, followed by molecular dynamics (MD) simulations in AMBER to assess structural stability. Among all analyzed metabolites, octanoic acid exhibited the highest binding affinities of − 8.9, − 8.5, and − 9.2&#xa0;kcal·mol⁻¹ with <i>LuxS</i> proteins of <i>L. monocytogenes</i>, <i>S. enterica</i>, and <i>E. coli</i> O157:H7, respectively, forming hydrogen bonds with key catalytic residues (Asn47, His114, and Glu57) and multiple hydrophobic contacts that stabilized the enzyme–ligand complex. MD simulations confirmed strong conformational stability with minimal RMSD (0.95&#xa0;nm) and RMSF (1.6 Å) fluctuations, validating the docking outcomes. Octanoic acid displays stable binding within the LuxS active site, suggesting possible modulation of AI-2 synthesis, although experimental validation is required. Future studies involving in vitro and in vivo validation are warranted to confirm its efficacy and establish probiotic-derived fatty acids as sustainable biofilm control agents in food safety applications.</p>

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Antimicrobial and Pharmacokinetic Evaluation of Octanoic Acid Identified Through GC-MS Profiling of Lactiplantibacillus Plantarum 12 − 3 against LuxS-Mediated Quorum Sensing in Biofilms of Foodborne Pathogens Using Computational Approaches

  • 期刊论文

  • 发表日期：

    2026年2月18日

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  • Tariq Aziz,
  • Abid Sarwar,
  • Zhennai Yang,
  • Abeer S. Aloufi,
  • Ashwag Shami,
  • Maher S. Alwethaynani

摘要

Quorum sensing (QS) is a critical communication mechanism in foodborne pathogens such as Listeria monocytogenes, Salmonella enterica, and Escherichia coli O157:H7, regulating virulence, motility, and biofilm formation via the LuxS-mediated autoinducer-2 (AI-2) signaling pathway. Inhibition of LuxS offers a promising anti-QS strategy for controlling pathogenic biofilms through natural, non-antibiotic compounds. This study aimed to explore the quorum-sensing inhibitory potential of fatty acid metabolites derived from Lactiplantibacillus plantarum 12 − 3 against LuxS enzymes of these pathogens. Experimentally reported GC–MS data of L. plantarum 12 − 3 under linoleic acid (1–10% w/v) induction were utilized for metabolite identification and retrieval. Fifteen characterized fatty acids were modeled and subjected to molecular docking using AutoDock Vina, followed by molecular dynamics (MD) simulations in AMBER to assess structural stability. Among all analyzed metabolites, octanoic acid exhibited the highest binding affinities of − 8.9, − 8.5, and − 9.2 kcal·mol⁻¹ with LuxS proteins of L. monocytogenes, S. enterica, and E. coli O157:H7, respectively, forming hydrogen bonds with key catalytic residues (Asn47, His114, and Glu57) and multiple hydrophobic contacts that stabilized the enzyme–ligand complex. MD simulations confirmed strong conformational stability with minimal RMSD (0.95 nm) and RMSF (1.6 Å) fluctuations, validating the docking outcomes. Octanoic acid displays stable binding within the LuxS active site, suggesting possible modulation of AI-2 synthesis, although experimental validation is required. Future studies involving in vitro and in vivo validation are warranted to confirm its efficacy and establish probiotic-derived fatty acids as sustainable biofilm control agents in food safety applications.