Molecular modelling and experimental validation of mangiferin and its related compounds as quorum sensing modulators of Pseudomonas aeruginosa

IF 2.3 3区生物学 Q3 MICROBIOLOGY

Archives of Microbiology Pub Date : 2025-02-08 DOI:10.1007/s00203-025-04240-3

Nicolas Quinn Nortje, Jamiu Olaseni Aribisala, Charlene Pillay, Saheed Sabiu

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Abstract

The LasR quorum sensing system regulates the virulence factors of Pseudomonas aeruginosa, a multi-drug resistant pathogen. Mangiferin and related compounds have been found to modulate this system as determined by in silico and in vitro experimental procedures. ZINCPharmer was used to compile a library of over 1000 metabolites that were screened to the top five based on shared pharmacophores and drug-like properties with mangiferin. Molecular docking and molecular dynamics simulation (140 ns) showed that ZINC E (− 55.64 ± 2.93 kcal/mol) and ZINC D (− 54.51 ± 2.82 kcal/mol) had significantly lower binding free energy compared to mangiferin-LasR (− 42.24 ± 3.94 kcal/mol) and the reference standard (azithromycin-LasR (− 40.01 ± 6.15 kcal/mol). ZINC D (95.16%) competed favorably with mangiferin (95.77%) as potential QS modulators at sub-minimum inhibitory concentrations relative to ZINC E (85.07%) and azithromycin (85.79%). These observations suggest mangiferin and related lead compounds as potential drug candidates for P. aeruginosa infection management.

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来源期刊

Archives of Microbiology 生物-微生物学

CiteScore

4.90

自引率

3.60%

发文量

601

审稿时长

3 months

期刊介绍： Research papers must make a significant and original contribution to microbiology and be of interest to a broad readership. The results of any experimental approach that meets these objectives are welcome, particularly biochemical, molecular genetic, physiological, and/or physical investigations into microbial cells and their interactions with their environments, including their eukaryotic hosts. Mini-reviews in areas of special topical interest and papers on medical microbiology, ecology and systematics, including description of novel taxa, are also published. Theoretical papers and those that report on the analysis or ''mining'' of data are acceptable in principle if new information, interpretations, or hypotheses emerge.