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

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

Risultato della ricerca: Article

15 Citazioni (Scopus)

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.
Lingua originaleEnglish
pagine (da-a)3830-3833
Numero di pagine4
RivistaChemical Communications
Volume53
Stato di pubblicazionePublished - 2017

Fingerprint

Aquaglyceroporins
Gold compounds
Gold Compounds
Aquaporins
Computational methods
Glycerol
Permeation
Molecular dynamics
Gold
Density functional theory
Water
Spectroscopy

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Chemistry(all)
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry

Cita questo

Barone, G., Wenzel, M., De Almeida, A., Mósca, A. F., Wragg, D., Soveral, G., ... Casini, A. (2017). The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods. Chemical Communications, 53, 3830-3833.

The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods. / Barone, Giampaolo; Wenzel, Margot; De Almeida, Andreia; Mósca, Andreia F.; Wragg, Darren; Soveral, Graça; Kavanagh, Paul; Leoni, Stefano; Casini, Angela.

In: Chemical Communications, Vol. 53, 2017, pag. 3830-3833.

Risultato della ricerca: Article

Barone, G, Wenzel, M, De Almeida, A, Mósca, AF, Wragg, D, Soveral, G, Kavanagh, P, Leoni, S & Casini, A 2017, 'The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods', Chemical Communications, vol. 53, pagg. 3830-3833.
Barone, Giampaolo ; Wenzel, Margot ; De Almeida, Andreia ; Mósca, Andreia F. ; Wragg, Darren ; Soveral, Graça ; Kavanagh, Paul ; Leoni, Stefano ; Casini, Angela. / The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods. In: Chemical Communications. 2017 ; Vol. 53. pagg. 3830-3833.
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AU - Wragg, Darren

AU - Soveral, Graça

AU - Kavanagh, Paul

AU - Leoni, Stefano

AU - Casini, Angela

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