Application of modeling calculations in the description of metal ion distribution of bioactive compounds in biological systems

• Published in: Coordination chemistry reviews 2012, Vol.256 (1), p.125-132
• Main Authors: Kiss, Tamás, Jakusch, Tamás, Gyurcsik, Béla, Lakatos, Andrea, Enyedy, Éva Anna, Sija, Éva
• Format: Article
• Language: English
• Subjects: Alzheimer's disease; Biospeciation; Diabetes mellitus; Metal chelators; Metal–ligand interaction; Modeling calculation
• ISSN: 0010-8545; 1873-3840
• DOI: 10.1016/j.ccr.2011.07.014

Thermodynamic measurements and modeling calculations were used to monitor the fate of biologically potentially active metal complexes in biological fluids to assess their actual solution forms in biological milieu. As an illustration the bar diagram shows the distribution of several antidiabetic Zn(II) complexes among the blood serum components. The paper deals with the application of thermodynamic description of metal–ligand interactions in biological systems, when the determination of the actual chemical form of a metal ion or a metal compound with potential biological activity in biological fluids or tissues can help in the identification of the relevant active form of the metallic drug or in the exploration of its pharmacokinetics. Two groups of metal compounds are discussed in the paper: the fate of vanadium and zinc containing antidiabetics during their transport in the blood stream, and the application of metal ion chelators to control synaptic Cu(II) and Zn(II) level in order to hinder oligomerisation of β-amyloids in Alzheimer's disease.