Original scientific paper
https://doi.org/10.1515/aiht-2015-66-2631
Modelling of copper(II) binding to pentapeptides related to atrial natriuretic factor using the 3χv connectivity index
Ante Miličević
; Institute for Medical Research and Occupational Health, Zagreb, Croatia
Nenad Raos
; Institute for Medical Research and Occupational Health, Zagreb, Croatia
Abstract
Using molecular graph theory we studied the binding of NSFRY-NH2 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 (3χv) reproduced experimental stability constants (log β) for 1N, 2N, 3N, and 4N coordinated complexes with the standard error of 0.30-0.39 log β 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-π 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.
Keywords
coordination compounds; peptides; stability constants; topological indices
Hrčak ID:
139894
URI
Publication date:
16.6.2015.
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