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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 (\u2212\u200955.64\u00a0\u00b1\u00a02.93\u2009kcal\/mol) and ZINC D (\u2212\u200954.51\u00a0\u00b1\u00a02.82\u00a0kcal\/mol) had significantly lower binding free energy compared to mangiferin-LasR (\u2212\u200942.24\u00a0\u00b1\u00a03.94\u2009kcal\/mol) and the reference standard (azithromycin-LasR (\u2212\u200940.01\u00a0\u00b1\u00a06.15\u00a0kcal\/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 <jats:italic>P. aeruginosa<\/jats:italic> infection management.<\/jats:p>","DOI":"10.1007\/s00203-025-04240-3","type":"journal-article","created":{"date-parts":[[2025,2,8]],"date-time":"2025-02-08T14:01:18Z","timestamp":1739023278000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Molecular modelling and experimental validation of mangiferin and its related compounds as quorum sensing modulators of Pseudomonas aeruginosa"],"prefix":"10.1007","volume":"207","author":[{"given":"Nicolas Quinn","family":"Nortje","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jamiu Olaseni","family":"Aribisala","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Charlene","family":"Pillay","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saheed","family":"Sabiu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2025,2,8]]},"reference":[{"key":"4240_CR1","doi-asserted-by":"publisher","DOI":"10.1016\/j.procbio.2024.12.009","author":"NA Al-Shabib","year":"2024","unstructured":"Al-Shabib NA, Husain FM, Ashraf NM, Arshad M, Khan JM, Khan A, Hassan I (2024) Mangiferin alleviates quorum sensing regulated biofilm formation and virulence factor production in pathogenic bacteria: in vitro and in silico investigation. 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