Cation complexation by mucoid Pseudomonas aeruginosa extracellular polysaccharide.

Mucoid Pseudomonas aeruginosa is a prevalent cystic fibrosis (CF) lung colonizer, producing an extracellular matrix (ECM) composed predominantly of the extracellular polysaccharide (EPS) alginate. The ECM limits antimicrobial penetration and, consequently, CF sufferers are prone to chronic mucoid P....

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Autores principales:	Oliver J Hills, James Smith, Andrew J Scott, Deirdre A Devine, Helen F Chappell
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/e18b644651cc4c729ccd9e21e7dcada6
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spelling	oai:doaj.org-article:e18b644651cc4c729ccd9e21e7dcada62021-12-02T20:08:35ZCation complexation by mucoid Pseudomonas aeruginosa extracellular polysaccharide.1932-620310.1371/journal.pone.0257026https://doaj.org/article/e18b644651cc4c729ccd9e21e7dcada62021-01-01T00:00:00Zhttps://doi.org/10.1371/journal.pone.0257026https://doaj.org/toc/1932-6203Mucoid Pseudomonas aeruginosa is a prevalent cystic fibrosis (CF) lung colonizer, producing an extracellular matrix (ECM) composed predominantly of the extracellular polysaccharide (EPS) alginate. The ECM limits antimicrobial penetration and, consequently, CF sufferers are prone to chronic mucoid P. aeruginosa lung infections. Interactions between cations with elevated concentrations in the CF lung and the anionic EPS, enhance the structural rigidity of the biofilm and exacerbates virulence. In this work, two large mucoid P. aeruginosa EPS models, based on β-D-mannuronate (M) and β-D-mannuronate-α-L-guluronate systems (M-G), and encompassing thermodynamically stable acetylation configurations-a structural motif unique to mucoid P. aeruginosa-were created. Using highly accurate first principles calculations, stable coordination environments adopted by the cations have been identified and thermodynamic stability quantified. These models show the weak cross-linking capability of Na+ and Mg2+ ions relative to Ca2+ ions and indicate a preference for cation binding within M-G blocks due to the smaller torsional rearrangements needed to reveal stable binding sites. The geometry of the chelation site influences the stability of the resulting complexes more than electrostatic interactions, and the results show nuanced chemical insight into previous experimental observations.Oliver J HillsJames SmithAndrew J ScottDeirdre A DevineHelen F ChappellPublic Library of Science (PLoS)articleMedicineRScienceQENPLoS ONE, Vol 16, Iss 9, p e0257026 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Oliver J Hills James Smith Andrew J Scott Deirdre A Devine Helen F Chappell Cation complexation by mucoid Pseudomonas aeruginosa extracellular polysaccharide.
description	Mucoid Pseudomonas aeruginosa is a prevalent cystic fibrosis (CF) lung colonizer, producing an extracellular matrix (ECM) composed predominantly of the extracellular polysaccharide (EPS) alginate. The ECM limits antimicrobial penetration and, consequently, CF sufferers are prone to chronic mucoid P. aeruginosa lung infections. Interactions between cations with elevated concentrations in the CF lung and the anionic EPS, enhance the structural rigidity of the biofilm and exacerbates virulence. In this work, two large mucoid P. aeruginosa EPS models, based on β-D-mannuronate (M) and β-D-mannuronate-α-L-guluronate systems (M-G), and encompassing thermodynamically stable acetylation configurations-a structural motif unique to mucoid P. aeruginosa-were created. Using highly accurate first principles calculations, stable coordination environments adopted by the cations have been identified and thermodynamic stability quantified. These models show the weak cross-linking capability of Na+ and Mg2+ ions relative to Ca2+ ions and indicate a preference for cation binding within M-G blocks due to the smaller torsional rearrangements needed to reveal stable binding sites. The geometry of the chelation site influences the stability of the resulting complexes more than electrostatic interactions, and the results show nuanced chemical insight into previous experimental observations.
format	article
author	Oliver J Hills James Smith Andrew J Scott Deirdre A Devine Helen F Chappell
author_facet	Oliver J Hills James Smith Andrew J Scott Deirdre A Devine Helen F Chappell
author_sort	Oliver J Hills
title	Cation complexation by mucoid Pseudomonas aeruginosa extracellular polysaccharide.
title_short	Cation complexation by mucoid Pseudomonas aeruginosa extracellular polysaccharide.
title_full	Cation complexation by mucoid Pseudomonas aeruginosa extracellular polysaccharide.
title_fullStr	Cation complexation by mucoid Pseudomonas aeruginosa extracellular polysaccharide.
title_full_unstemmed	Cation complexation by mucoid Pseudomonas aeruginosa extracellular polysaccharide.
title_sort	cation complexation by mucoid pseudomonas aeruginosa extracellular polysaccharide.
publisher	Public Library of Science (PLoS)
publishDate	2021
url	https://doaj.org/article/e18b644651cc4c729ccd9e21e7dcada6
work_keys_str_mv	AT oliverjhills cationcomplexationbymucoidpseudomonasaeruginosaextracellularpolysaccharide AT jamessmith cationcomplexationbymucoidpseudomonasaeruginosaextracellularpolysaccharide AT andrewjscott cationcomplexationbymucoidpseudomonasaeruginosaextracellularpolysaccharide AT deirdreadevine cationcomplexationbymucoidpseudomonasaeruginosaextracellularpolysaccharide AT helenfchappell cationcomplexationbymucoidpseudomonasaeruginosaextracellularpolysaccharide
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Cation complexation by mucoid Pseudomonas aeruginosa extracellular polysaccharide.

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