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image of In vitro Antibiofilm Activity-directed In silico Identification of Natural Products Targeting Bacterial Biofilm Regulators SarA and LasR

Abstract

Background

Antibiofilm agents serve as an essential tool in the fight against antibiotic resistance, and natural products provide a promising source for potential drug leads.

Objective

This study investigates the activity of twenty Bangladeshi medicinal plants against and biofilms and predicts the interactions of selected phytochemicals from five of the best performing plants with the active sites of transcriptional regulatory proteins SarA of and LasR of .

Methods

The plant extracts were tested by microtiter plate-based assay against and biofilms. Molecular docking and molecular dynamics simulation (MD) were conducted using PyRx and GROMACS, respectively.

Results

The best activity was identified for and showing ≥ 75% inhibition of biofilm formation. -Epicatechin-(4α→8)-epiafzelechin (EEE) of , cyanidin-3,3',5-tri--β-D-glucopyranoside (CTG) of , and 7--(4-hydroxy--cinnamoyl)-spinoside of showed the best predictive binding affinity (-7.6, -7.6 and -7.7 kcal/mol, respectively) for SarA. EEE was the only ligand to exhibit a stable ligand-protein complex with SarA in the MD simulation of 200 ns (binding energy of MMPBSA analysis -39.899 kJ/mol). Chrysophanol, epicatechin and physcion, of (-10.5, -10.5, and -11.0 kcal/mol, respectively) and auraptene of (-10.8 kcal/mol) showed the best predictive binding affinity for LasR. Epicatechin showed the most stable ligand-protein complex with LasR (binding energy of MMPBSA analysis -63.717 kJ/mol).

Conclusion

Epicatechin and its derivative EEE could be used as scaffolds for the development of new antibiofilm agents against and , respectively.

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2025-02-18
2025-03-26

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In vitro Antibiofilm Activity-directed In silico Identification of Natural Products Targeting Bacterial Biofilm Regulators SarA and LasR
Bentham Science Publishers ; https://doi.org/10.2174/0113892010348855241113031323
/content/journals/cpb/10.2174/0113892010348855241113031323
/content/journals/cpb/10.2174/0113892010348855241113031323
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  • Article Type:     Research Article
Keywords: natural products ; Staphylococcus aureus ; Antibiofilm ; Cassia fistula ; epicatechin ; Pseudomonas aeruginosa

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