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

Andreia De Almeida, Andreia F Mósca, Darren Wragg, Margot Wenzel, Paul Kavanagh, Giampaolo Barone, Stefano Leoni, Graça Soveral, Angela Casini

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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.

Original languageEnglish
Pages (from-to)3830-3833
Number of pages4
JournalChemical Communications
Volume53
Issue number27
Early online date09 Mar 2017
DOIs
Publication statusPublished - 07 Apr 2017

Keywords

  • Journal Article

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    De Almeida, A., Mósca, A. F., Wragg, D., Wenzel, M., Kavanagh, P., Barone, G., Leoni, S., Soveral, G., & Casini, A. (2017). The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods. Chemical Communications, 53(27), 3830-3833. https://doi.org/10.1039/c7cc00318h