Aquaglyceroporin Modulators as Emergent Pharmacological Molecules for Human Diseases

Autor: Catarina Pimpão, Darren Wragg, Inês V. da Silva, Angela Casini, Graça Soveral

Publikováno v: Frontiers in Molecular Biosciences, Vol 9 (2022)

Aquaglyceroporins, a sub-class of aquaporins that facilitate the diffusion of water, glycerol and other small uncharged solutes across cell membranes, have been recognized for their important role in human physiology and their involvement in multiple

Externí odkaz: https://doaj.org/article/5122d999e6054922b5d9dd2f4689c3c6

'Dynamical Docking' of Cyclic Dinuclear Au(I) Bis-N-heterocyclic Complexes Facilitates Their Binding to G-Quadruplexes

Autor: Clemens Kaußler, Darren Wragg, Claudia Schmidt, Guillermo Moreno-Alcántar, Christian Jandl, Johannes Stephan, Roland A. Fischer, Stefano Leoni, Angela Casini, Riccardo Bonsignore

Publikováno v: Inorganic chemistry. 61(50)

With the aim to improve the design of metal complexes as stabilizers of noncanonical DNA secondary structures, namely, G-quadruplexes (G4s), a series of cyclic dinuclear Au(I) N-heterocyclic carbene complexes based on xanthine and benzimidazole ligan

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f6b5998bada52c78566d1e921e17d3b
https://pubmed.ncbi.nlm.nih.gov/36484812

Aquaglyceroporin Modulators as Emergent Pharmacological Molecules for Human Diseases

Autor: Catarina Pimpão, Darren Wragg, Inês V. da Silva, Angela Casini, Graça Soveral

Publikováno v: Frontiers in Molecular Biosciences, Vol 9 (2022)

Aquaglyceroporins, a sub-class of aquaporins that facilitate the diffusion of water, glycerol and other small uncharged solutes across cell membranes, have been recognized for their important role in human physiology and their involvement in multiple

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b85d63309c5c6492a61e3470b2bfc3cf
https://mediatum.ub.tum.de/1653463

Mechanisms of irreversible aquaporin-10 inhibition by organogold compounds studied by combined biophysical methods and atomistic simulations

Autor: Brech Aikman, Angela Casini, Per Amstrup Pedersen, Catarina Pimpão, Darren Wragg, Riccardo Bonsignore, Stefano Leoni, Graça Soveral

Publikováno v: Pimpão, C, Wragg, D, Bonsignore, R, Aikman, B, Pedersen, P A, Leoni, S, Soveral, G & Casini, A 2021, ' Mechanisms of irreversible aquaporin-10 inhibition by organogold compounds studied by combined biophysical methods and atomistic simulations ', Metallomics, vol. 13, no. 9, mfab053 . https://doi.org/10.1093/mtomcs/mfab053

The inhibition of glycerol permeation via human aquaporin-10 (hAQP10) by organometallic gold complexes has been studied by stopped-flow fluorescence spectroscopy, and its mechanism has been described using molecular modelling and atomistic simulation

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d2367aa3882bebfe34512e738265928b
https://hdl.handle.net/10447/576772

Harvesting Free Energy Landscapes in Biological Systems

Autor: Stefano Leoni, Darren Wragg, Angela Casini

Publikováno v: Advances in Bionanomaterials II ISBN: 9783030477042

A sophisticated mechanistic investigation of biological processes is the starting point for the calculation of accurate free energy figures, which enable comparison with experimental results. Applied to drug discovery, the use of molecular methods ca

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2d1530f4b30cb01ef1c4808d595aaacf
https://doi.org/10.1007/978-3-030-47705-9_7