Comparison of Two Methods for the Estimation of Stability of Copper(II) Bis-Complexes with Aromatic Ligands Relevant to Alzheimer’s Disease

Abstract

In order to compare the density functional theory (DFT) and the method with the molecular valence connectivity index of the 3 rd order (

How Reliable are Models Based on Topological Index 3χv for the Prediction of Stability Constants?

“…[ [23] Linear correlation of DFT constants with 3 χ v index yielded S.E.= 0.85 and S.E.cv = 0.97 (r = 0.988) for all ten complexes. [24] However, thia-complexes could be regarded as a separate group and if they were discharged (N = 7), S.E. drops to 0.30 with the absolute values of residuals in the range 0.0 to 0.6 ( Figure 2).…”

Prediction of Stability Constants of Zinc(II) Complexes with 2-aminobenzamide and Amino Acids

“…Stability constants of copper(II) complexes with α-amino acids were reproduced with such a precision that it was even possible to evaluate the results of two electroanalytical methods (GEP and SWV) used for their measurement. 10 For copper(II) complexes with derivatives of thioflavin T and clioqiunol, used as model compounds for the study of Alzheimer's disease, we obtained even better results 11 than those achieved by the more demanding DFT method. 12 In some cases, our method, despite being strictly empirical, enabled the analysis of coordination, i.e.…”

Modelling of copper(II) binding to pentapeptides related to atrial natriuretic factor using the 3χv connectivity index / Modeliranje vezivanja bakra(II) za pentapeptide povezane s atrijalnim natriuretičkim faktorom pomoću indeksa povezanosti 3χv

“…To do that, we had earlier developed a simple and efficient method to predict stability constants using regression models based on graph theory (14)(15)(16)(17)(18)(19)(20)(21)(22)(23)(24)(25). We had also applied graph theory models on oligopeptides (n=2-5), namely on their Cu(II) and Ni(II) complexes with copolymers of glycine, aliphatic (Ala, Val, Leu, norVal, norLeu), and aromatic (Phe, Tyr) amino acid (26,27), as well as Cu(II) complexes with peptides containing a cysteinic disulphide bridge (28).…”