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Issue 27, 2017
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The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods

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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.

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

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Publication details

The article was received on 13 Jan 2017, accepted on 09 Mar 2017 and first published on 09 Mar 2017


Article type: Communication
DOI: 10.1039/C7CC00318H
Citation: Chem. Commun., 2017,53, 3830-3833
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    The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods

    A. de Almeida, A. F. Mósca, D. Wragg, M. Wenzel, P. Kavanagh, G. Barone, S. Leoni, G. Soveral and A. Casini, Chem. Commun., 2017, 53, 3830
    DOI: 10.1039/C7CC00318H

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