Chemistry (Weinheim an der Bergstrasse, Germany), Jan 30, 2017
The binding and electrochemical properties of the complexes CuII-HAH, CuII-HWH, CuII-Ac-HWH, CuII... more The binding and electrochemical properties of the complexes CuII-HAH, CuII-HWH, CuII-Ac-HWH, CuII-HHW and CuII-WHH have been studied by using NMR and UV-VIS spectroscopies, cyclic voltammetry and density functional calculations. The results obtained highlight the importance of the peptidic sequence on the coordination properties and, consequently, on the redox properties of their Cu(II) complexes. For CuII-HAH and CuII-HWH, no cathodic processes are observed up to -1.2 V; i.e., the complexes exhibit very high stability towards copper reduction. This behaviour is associated with the formation of a very stable square-planar (5,5,6)-membered chelate rings (ATCUN motif), which encloses two deprotonated amides. In contrast, for the non-ATCUN CuII-Ac-HWH, CuII-HHW complexes, simulations seem to indicate that the coordination sphere only encloses one deprotonated amide. In these cases, the main electrochemical feature is a reductive irreversible one electron-transfer process from Cu(II) to...
The proposed ThT-based drug candidate series is validated as chemical tools for further in vivo d... more The proposed ThT-based drug candidate series is validated as chemical tools for further in vivo development.
Interstellar H2 formation on an extended crystalline (010) Mg2SiO4 slab surface model has been st... more Interstellar H2 formation on an extended crystalline (010) Mg2SiO4 slab surface model has been studied by means of B3LYP-D2* periodic simulations.
The development of new strategies to find commercial molecules with promising biochemical feature... more The development of new strategies to find commercial molecules with promising biochemical features is a main target in the field of biomedicine chemistry. In this work we present an in silico-based protocol that allows identifying commercial compounds with suitable metal coordinating and pharmacokinetic properties to act as metal-ion chelators in metal-promoted neurodegenerative diseases (MpND). Selection of the chelating ligands is
Chemistry (Weinheim an der Bergstrasse, Germany), Jan 30, 2017
The binding and electrochemical properties of the complexes CuII-HAH, CuII-HWH, CuII-Ac-HWH, CuII... more The binding and electrochemical properties of the complexes CuII-HAH, CuII-HWH, CuII-Ac-HWH, CuII-HHW and CuII-WHH have been studied by using NMR and UV-VIS spectroscopies, cyclic voltammetry and density functional calculations. The results obtained highlight the importance of the peptidic sequence on the coordination properties and, consequently, on the redox properties of their Cu(II) complexes. For CuII-HAH and CuII-HWH, no cathodic processes are observed up to -1.2 V; i.e., the complexes exhibit very high stability towards copper reduction. This behaviour is associated with the formation of a very stable square-planar (5,5,6)-membered chelate rings (ATCUN motif), which encloses two deprotonated amides. In contrast, for the non-ATCUN CuII-Ac-HWH, CuII-HHW complexes, simulations seem to indicate that the coordination sphere only encloses one deprotonated amide. In these cases, the main electrochemical feature is a reductive irreversible one electron-transfer process from Cu(II) to...
The proposed ThT-based drug candidate series is validated as chemical tools for further in vivo d... more The proposed ThT-based drug candidate series is validated as chemical tools for further in vivo development.
Interstellar H2 formation on an extended crystalline (010) Mg2SiO4 slab surface model has been st... more Interstellar H2 formation on an extended crystalline (010) Mg2SiO4 slab surface model has been studied by means of B3LYP-D2* periodic simulations.
The development of new strategies to find commercial molecules with promising biochemical feature... more The development of new strategies to find commercial molecules with promising biochemical features is a main target in the field of biomedicine chemistry. In this work we present an in silico-based protocol that allows identifying commercial compounds with suitable metal coordinating and pharmacokinetic properties to act as metal-ion chelators in metal-promoted neurodegenerative diseases (MpND). Selection of the chelating ligands is
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Papers by Mariona Sodupe