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Bacteriology

In silico evaluation of Catechin derivatives as potential Anti-Quorum-Sensing Agents targeting LasR in Pseudomonas aeruginosa

Nia Karunia Master Students of Animal Biomedical Sciences, IPB University, Bogor, West Java, Indonesia, Indonesia Correspondence niakarunia3@gmail.com
,
Raudatul Jannah Master Students of Animal Biomedical Sciences, IPB University, Bogor, West Java, Indonesia, Indonesia Correspondence raudatulj709@gmail.com
,
Rini Madyastuti Purwono Division of Pharmacology and Toxicology, School of Veterinary Medicine and Biomedical Sciences, IPB University, Bogor, West Java, Indonesia, Indonesia Correspondence keyla@apps.ipb.ac.id
Pages 118-130
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Abstract

Quorum sensing (QS) plays an essential role in biofilm production in Pseudomonas aeruginosa, a significant cause of nosocomial infections and antibiotic resistance. One herb thought to have antibiofilm activity is green tea (Camellia sinensis), which contains catechins and their derivatives. This study aimed to evaluate the molecular interactions between catechin derivatives and LasR, a key quorum-sensing regulator involved in P. aeruginosa biofilm formation, using an in silico approach. Protein and ligand structures are obtained from the Protein Data Bank (RCSB PDB) and PubChem. Molecular docking was simulated with BIOVIA Discovery Studio, AutoDock, and PyMol applications. Visualizations were performed with the LigPlot+ application. Druglikeness was tested based on Lipinski's rule of five and toxicity prediction using ProTox 3.0. Molecular docking studies showed differences in binding affinity and interaction between catechin and its derivatives against protein LasR from P. aeruginosa. EGC and EC have higher binding affinity and many similarities in amino acid residues against the natural ligand OHN. Drug-likeness evaluation showed that only the EGCG compound did not meet the criteria of Lipinski's rule of five. Toxicity predictions show that all compounds are in class 4, except for EGC (class 6). Overall, EGC was predicted to be the most promising computational candidate for further investigation as a potential LasR-targeting quorum-sensing inhibitor.

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How to Cite This

Karunia, N., Jannah, R., & Madyastuti Purwono, R. (2026). In silico evaluation of Catechin derivatives as potential Anti-Quorum-Sensing Agents targeting LasR in Pseudomonas aeruginosa. Jurnal Teknologi Laboratorium, 15(1), 118–130. https://doi.org/10.29238/teknolabjournal.v15i1.604

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