engleski

Prediction of stability constants for copper(II) binding to tetrapeptides containing histidyl residue with graph-theoretical method

The stability of copper(II) complexes with two sets, four glycine and five non-glycine, tetrapeptides containing one histidyl residue were correlated to their valence molecular connectivity index of the 3rd order, 3χv. For both peptide sets the first donor is imidazole group of histidyl residue (1N complex), and after the deprotonation of nitrogens in peptide bonds, 2N, 3N, and 4N complexes were formed. Correlations of log β‘s to 3χv for the complexes of each peptide gave excellent statistics (S.E. = 0.03 - 0.22). By introduction of indicator variables common models were developed which yielded S.E. = 0.17 and 0.19 for glycine and non-glycine peptide complexes, respectively.

Coordination compounds; Stability constants; Topological indices; Regression models

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