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The inhibition of glycerol permeation through aquaglyceroporin-3 induced by mercury (II): A molecular dynamics study

Spinello, Angelo, De Almeida, Andreia, Casini, Angela and Barone, Giampaolo 2016. The inhibition of glycerol permeation through aquaglyceroporin-3 induced by mercury (II): A molecular dynamics study. Journal of Inorganic Biochemistry 160 , pp. 78-84. 10.1016/j.jinorgbio.2015.11.027

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Abstract

Mercurial compounds are known to inhibit water permeation through aquaporins (AQPs). Although in the last years some hypotheses were proposed, the exact mechanism of inhibition is still an open question and even less is known about the inhibition of the glycerol permeation through aquaglyceroporins. Molecular dynamics (MD) simulations of human aquaporin-3 (AQP3) have been performed up to 200 ns in the presence of Hg2 + ions. For the first time, we have observed the unbiased passage of a glycerol molecule from the extracellular to cytosolic side. Moreover, the presence of Hg2 + ions covalently bound to Cys40 leads to a collapse of the aromatic/arginine selectivity filter (ar/R SF), blocking the passage of both glycerol and water. Interestingly, the local conformational changes of the protein follow mercury coordination by water and by aminoacidic donor atoms. Overall, the obtained results are important to improve the design of selective AQP inhibitors for future therapeutic and imaging applications.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Uncontrolled Keywords: Aquaglyceroporin; Glycerol permeation; Mercury; Molecular dynamics; Water permeation
Publisher: Elsevier
ISSN: 0162-0134
Date of Acceptance: 30 November 2015
Last Modified: 06 Mar 2019 10:32
URI: http://orca.cf.ac.uk/id/eprint/84942

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