The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods
| Autor: | Giampaolo Barone, Andreia de Almeida, Darren Wragg, Stefano Leoni, Graça Soveral, Andreia F. Mósca, Paul Kavanagh, Margot N. Wenzel, Angela Casini |
|---|---|
| Přispěvatelé: | De Almeida, A., Mósca, A., Wragg, D., Wenzel, M., Kavanagh, P., Barone, G., Leoni, S., Soveral, G., Casini, A. |
| Rok vydání: | 2017 |
| Předmět: |
Surfaces
Coatings and Film Aquaporin Ceramics and Composite Oxidative phosphorylation Molecular Dynamics Simulation 010402 general chemistry Electrochemistry 01 natural sciences Catalysis Catalysi Molecular dynamics chemistry.chemical_compound Gold Compounds Journal Article Materials Chemistry Glycerol Humans Organic chemistry Aquaporin 3 Molecular Structure 010405 organic chemistry Chemistry Electronic Optical and Magnetic Material Chemistry (all) Metals and Alloys General Chemistry Permeation 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Settore CHIM/03 - Chimica Generale E Inorganica Ceramics and Composites Biophysics Quantum Theory Density functional theory Organogold Compounds |
| Zdroj: | 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, vol. 53, no. 27, pp. 3830-3833 . https://doi.org/10.1039/c7cc00318h |
| ISSN: | 1364-548X 1359-7345 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|