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  • Modelling of copper(II) bin...
    Milicevic, Ante; Raos, Nenad

    Arhiv za higijenu rada i toksikologiju, 01/2015, Letnik: 66, Številka: 2
    Journal Article

    Using molecular graph theory we studied the binding of NSFRY-NH sub( 2) and 12 related pentapeptide amides to Cu(II) as a model system for atrial natriuretic factor (ANF) peptide interactions with copper. Linear regression models based on the valence connectivity index of the 3rd order ( super( 3) chi super( v)) reproduced experimental stability constants (log beta ) for 1N, 2N, 3N, and 4N coordinated complexes with the standard error of 0.30-0.39 log beta units. We developed separate models for seven tyrosinic (N=28) and five non-tyrosinic peptides (N=20), and a common model for both kinds of peptides (N=48) with an indicator (dummy) variable. The results indicate additional aromatic stabilisation in 4N complexes due to metal cation- pi interactions with tyrosine but not with the phenylalanine residue. We have also amended the log K and log K* values to correct miscalculations published by Janicka-Klos et al. in 2013.