An Integrative Computational and Experimental Approach to Characterizing Anti-Quorum Sensing and Anti-Biofilm Activities of Natural Compounds Targeting LuxS in Klebsiella pneumoniae
Abstract
Abstract Introduction: Klebsiella pneumoniae (KPn) has emerged as a major global health concern due to increasing antimicrobial resistance (AMR). The development of new antimicrobial agents is essential to address multidrug-resistant and emerging hypervirulent strains associated with increased morbidity and mortality worldwide. Methods In this study, an integrative computational–experimental approach was employed to characterise the anti-quorum sensing and anti-biofilm activities of selected natural compounds targeting the LuxS/autoinducer-2 (AI-2) system in KPn. Six compounds were initially screened using homology modelling, molecular docking, pharmacophore analysis, and molecular dynamics (MD) simulations. Results Resveratrol, quercetin, and epigallocatechin gallate showed favourable binding to LuxS. Although quercetin (ΔG_bind = − 45.47 kcal/mol) and epigallocatechin gallate (− 43.04 kcal/mol) exhibited stronger predicted affinities than resveratrol (− 39.22 kcal/mol), resveratrol demonstrated superior complex stability (RMSD: 1.8 ± 0.2 Å) and persistent interactions with key residues (Tyr63, Trp68). Experimental validation demonstrated that resveratrol exhibited significant antimicrobial activity (MIC/MBC = 32 µg/mL), significantly inhibited quorum sensing-associated phenotypes, and reduced KPn- Acinetobacter baumannii dual-species biofilm formation by 54.7%. Conclusion These findings identify resveratrol as a promising anti-virulence candidate and highlight the utility…
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Evidence Hub reads this as a preprint, done in computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
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