Prediction of stability of copper(II) and nickel(II) complexes with fructose-amino acids from the molecular graph models developed on amino acid chelates
Ante Miličević, Nenad Raos · University of Zagreb University Computing Centre (SRCE) · 2007
Topological analysis was applied for the estimation of stability constants of copper(II) and nickel(II) mono- (K 1 ) and bis-complexes (β 2 ) with fructose-amino acid adducts (N = 5). Calibration models were built by correlating the of stability constants of Cull and Ni II mono- and bis-complexes with α-amino acids on their 3 Χ v connectivity index. The bivariate regression with the indicator variable (In = 1 for Cu, In = 0 for Ni) was also applied. By averaging the theoretically obtained values, log K 1 values of fructose-amino acids were estimated with the rms error of 0.22 and 0.27 log K units for Cu and Ni chelates, respectively. The best estimates of log β 2 values yielded the rms error of 0.76 and 0.75 log β units for Cu and Ni chelates, respectively. However, the results for nickel(II) bis-chelates were improved by the introduction of explicit interaction of amino acid side chains with fructose moiety, yielding rms = 0.34 log β units.