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.

De Almeida, A., Mósca, A., Wragg, D., Wenzel, M., Kavanagh, P., Barone, G., et al. (2017). The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods. CHEMICAL COMMUNICATIONS, 53(27), 3830-3833 [10.1039/c7cc00318h].

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

BARONE, Giampaolo
Membro del Collaboration Group
;
2017-01-01

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.
2017
Settore CHIM/03 - Chimica Generale E Inorganica
De Almeida, A., Mósca, A., Wragg, D., Wenzel, M., Kavanagh, P., Barone, G., et al. (2017). The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods. CHEMICAL COMMUNICATIONS, 53(27), 3830-3833 [10.1039/c7cc00318h].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10447/225785
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