The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods

De Almeida, Andreia ORCID: https://orcid.org/0000-0002-6889-1503, Mosca, Andreia F., Wragg, Darren, Wenzel, Margot ORCID: https://orcid.org/0000-0001-6411-1816, Kavanagh, Paul, Barone, Giampaolo, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Soveral, Graca and Casini, Angela ORCID: https://orcid.org/0000-0003-1599-9542 2017. The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods. Chemical Communications 53 (27) , pp. 3830-3833. 10.1039/C7CC00318H

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Abstract

The inhibition of water and glycerol permeation via human aquaglyceroporin-3 (AQP3) by gold(III) complexes has been studied by stopped-flow spectroscopy and, for the first time, its mechanism has been described using molecular dynamics (MD), combined with density functional theory (DFT) and electrochemical studies. The obtained MD results showed that the most effective gold-based inhibitor, anchored to Cys40 in AQP3, is able to induce shrinkage of pores preventing glycerol and water permeation. Moreover, the good correlation between the affinity of the Au(III) complex to Cys binding and AQP3 inhibition effects was highlighted, while no influence of the different oxidative character of the complexes could be observed.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Publisher:	Royal Society of Chemistry
ISSN:	1359-7345
Date of First Compliant Deposit:	15 March 2017
Date of Acceptance:	9 March 2017
Last Modified:	23 Nov 2024 00:30
URI:	https://orca.cardiff.ac.uk/id/eprint/99011

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