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March 25, 2026Assay and Drug Development Technologies

Targeting Quorum Sensing LsrR Protein in E. coli: A Computational Approach to Screen the Plant Bioactive Compounds as Inhibitors of Biofilm Formation in Urinary Tract Infections

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Authors

SPSitrarasu Vijaya PrabhuSSShreya SumanACAlagu Chellapandi

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Overview

Explores plant bioactive compounds as inhibitors of LsrR to combat urinary tract infections in E. coli, suggesting new treatments.

Key Points

  • The aim is to identify plant bioactive compounds that can inhibit the LsrR protein, reducing biofilm formation in E. coli.
  • Utilized Sitemap module for active site identification of LsrR
  • Conducted structure-based virtual screening for plant-derived inhibitors
  • Performed docking and binding free energy calculations
  • Executed induced-fit docking to assess ligand interactions
  • Applied molecular dynamics simulations to validate stability of complexes
  • Chebulinic acid, rutin, and vicine identified as potent inhibitors
  • Docking scores indicate stronger interactions with LsrR
  • Molecular dynamics confirmed stability of protein-ligand complexes
  • Suggests potential for these compounds to disrupt quorum sensing and biofilm formation

Cite This Study

Prabhu et al. (2026) studied this question.

synapsesocial.com/papers/69c37b11b34aaaeb1a67d146https://doi.org/10.1177/1540658x261429261
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