Interaction energies between metal ions (Zn2+ and Cd2+ ) and biologically relevant ligands

2013 ◽  
Vol 113 (23) ◽  
pp. 2554-2562 ◽  
Author(s):  
Emma Ahlstrand ◽  
Daniel Spångberg ◽  
Kersti Hermansson ◽  
Ran Friedman
Keyword(s):  
Metal Ions ◽  
Interaction Energies ◽  
Biologically Relevant

Electrochemical characterization of Cu(II) complexes of brain-related tau peptides

2021 ◽  
Vol 99 (7) ◽  
pp. 628-636
Author(s):  
Camilla Golec ◽  
Jose O. Esteves-Villanueva ◽  
Sanela Martic
Keyword(s):  
Metal Ions ◽  
Tau Protein ◽  
Metal Ion ◽  
Differential Pulse ◽  
Redox Couple ◽  
Peptide Sequence ◽  
Binding Studies ◽  
Biologically Relevant ◽  
Redox Active ◽  
Competition Binding

Metal ion dyshomeostasis plays an important role in diseases, including neurodegeneration. Tau protein is a known neurodegeneration biomarker, but its interactions with biologically relevant metal ions, such as Cu(II), are not fully understood. Herein, the Cu(II) complexes of four tau R peptides, based on the tau repeat domains, R1, R2, R3, and R4, were characterized by electrochemical methods, including cyclic voltammetry, square-wave voltammetry, and differential pulse voltammetry in solution under aerobic conditions. The current and potential associated with Cu(II)/(I) redox couple was modulated as a function of R peptide sequence and concentration. All R peptides coordinated Cu(II) resulting in a dramatic decrease in the current associated with free Cu(II), and the appearance of a new redox couple due to metallo–peptide complex. The metallo–peptide complexes were characterized by the irreversible redox couple at more positive potentials and slower electron-transfer rates compared with the free Cu(II). The competition binding studies between R peptides with Cu(II) indicated that the strongest binding affinity was observed for the R3 peptide, which contained 2 His and 1 Cys residues. The formation of complexes was also evaluated as a function of peptide concentration and in the presence of competing Zn(II) ions. Data indicate that all metallo–peptides remain redox active pointing to the potential importance of the interactions between tau protein with metal ions in a biological setting.

METAL ION-LIGAND INTERACTION: HSAB PRINCIPLE VERSUS NBO AND AIM VIEW POINTS

2006 ◽  
Vol 05 (01) ◽  
pp. 87-98 ◽  
Author(s):  
AFSHAN MOHAJERI ◽  
MARYAM ABASI
Keyword(s):  
Metal Ions ◽  
Metal Ion ◽  
Hard Metal ◽  
Quantitative Model ◽  
Interaction Energies ◽  
Ligand Interaction ◽  
Hsab Principle ◽  
Soft Metal ◽  
Aim And Nbo ◽  
Soft Acid

Ab initio calculations were performed to study the applicability and reliability of the semi quantitative model based on the local hard-soft acid-base principle in studying the interaction of metal ions with ligands. The particular attention is devoted to the interaction of CO , CN - and SCN - as the base with some hard metal ions ( Li +, Na +, K +) and some soft metal ions ( Pd +2, Ag +2, Cd +2) as acids. The interaction energies were calculated using the HSAB principle and compared with the values obtained by the conventional MP2 method. The results show that the HSAB principle does not work in many cases and it fails to predict correct values for interaction energies. The AIM and NBO analyses were also performed to characterize the nature of the metal ion-ligand interaction. It is found that the charge transfers have great significance in the interaction of metal ions with ligands.

Polythiol binding to biologically relevant metal ions

2011 ◽  
Vol 40 (40) ◽  
pp. 10434 ◽  
Author(s):  
Karolina Krzywoszynska ◽  
Magdalena Rowinska-Zyrek ◽  
Danuta Witkowska ◽  
Slawomir Potocki ◽  
Marek Luczkowski ◽  
...  
Keyword(s):  
Metal Ions ◽  
Biologically Relevant

scholarly journals Low-generation dendrimers with a calixarene core and based on a chiral C 2-symmetric pyrrolidine as iminosugar mimics

2012 ◽  
Vol 8 ◽  
pp. 951-957 ◽  
Author(s):  
Marco Marradi ◽  
Stefano Cicchi ◽  
Francesco Sansone ◽  
Alessandro Casnati ◽  
Andrea Goti
Keyword(s):  
Alkali Metal ◽  
Metal Ions ◽  
Alkali Metal Ions ◽  
Biologically Relevant ◽  
Reduced Volume ◽  
Sodium And Potassium ◽  
Rapid Incorporation

The preparation of low-generation dendrimers based on a simple calix[4]arene scaffold by insertion of the iminosugar-analogue C 2-symmetric 3,4-dihydroxypyrrolidine is described. This methodology allows a rapid incorporation of a considerable number of iminosugar-like moieties in a reduced volume and in a well-defined geometry. The inclusion of alkali-metal ions (sodium and potassium) in the polar cavity defined by the acetamide moieties at the lower rim of the calixarene was demonstrated, which allows also the rigidification of the dendrimer structure and the iminosugar presentation in the clusters. The combination of the supramolecular properties of calixarenes with the advantage of a dendrimeric presentation of repetitive units opens up the possibility of generating well-defined multivalent and multifaceted systems with more complex and/or biologically relevant iminosugars.

Weakly Coupled Biologically Relevant CuII2(μ-η1:η1-O2) cis-Peroxo Adduct that Binds Side-On to Additional Metal Ions

2014 ◽  
Vol 136 (20) ◽  
pp. 7428-7434 ◽  
Author(s):  
Kristian E. Dalle ◽  
Tim Gruene ◽  
Sebastian Dechert ◽  
Serhiy Demeshko ◽  
Franc Meyer
Keyword(s):  
Metal Ions ◽  
Biologically Relevant ◽  
Weakly Coupled
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