{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T15:12:15Z","timestamp":1789657935105,"version":"4.0.1"},"reference-count":64,"publisher":"Public Library of Science (PLoS)","issue":"6","license":[{"start":{"date-parts":[[2023,6,14]],"date-time":"2023-06-14T00:00:00Z","timestamp":1686700800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS ONE"],"abstract":"<jats:p>Intravenous gallium therapy is a non-antibiotic approach to limit <jats:italic>Pseudomonas aeruginosa<\/jats:italic> biofilm proliferation, by outcompeting iron for siderophore binding. Gallium therapy represents a viable therapeutic strategy for cystic fibrosis (CF) patients harbouring mucoid <jats:italic>P<\/jats:italic>. <jats:italic>aeruginosa<\/jats:italic> biofilm lung infections. Siderophore deficient <jats:italic>P<\/jats:italic>. <jats:italic>aeruginosa<\/jats:italic> isolates still demonstrate a hindered biofilm proliferation when exposed to gallium but it is currently unknown whether exogenous gallium has any disruptive influence on the exopolysaccharide (EPS), the major mucoid <jats:italic>P<\/jats:italic>. <jats:italic>aeruginosa<\/jats:italic> CF lung biofilm matrix component. To that end, Density-Functional Theory (DFT) was deployed to assess whether gallium (Ga<jats:sup>3+<\/jats:sup>) could be substituted into the mature mucoid EPS scaffold in preference of calcium (Ca<jats:sup>2+<\/jats:sup>)\u2014the native EPS cross-linking ion. Removal of the stable, bound native calcium ions offers a large enthalpic barrier to the substitution and the mature EPS fails to accommodate exogenous gallium. This suggests that gallium, perhaps, is utilising a novel, possibly unknown, ferric uptake system to gain entry to siderophore deficient cells.<\/jats:p>","DOI":"10.1371\/journal.pone.0287191","type":"journal-article","created":{"date-parts":[[2023,6,14]],"date-time":"2023-06-14T17:35:31Z","timestamp":1686764131000},"page":"e0287191","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":2,"title":["A DFT study of the gallium ion-binding capacity of mature Pseudomonas aeruginosa biofilm extracellular polysaccharide"],"prefix":"10.1371","volume":"18","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8953-7378","authenticated-orcid":true,"given":"Oliver J.","family":"Hills","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zuzanna","family":"Poskrobko","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Andrew 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