Modelling of copper(II) binding to pentapeptides related to atrial natriuretic factor using the 3χv connectivity index.
نویسندگان
چکیده
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.
منابع مشابه
Comparison of two methods for the estimation of stability of copper(II) bis-complexes with aromatic ligands relevant to Alzheimer's disease.
In order to compare the density functional theory (DFT) and the method with the molecular valence connectivity index of the 3rd order (3χv) in the estimation of stability constants log β2, we used copper(II) complexes with thioflavin-based intercalation compounds designed for application in Alzheimer's disease. Correlation of ten log β2 values calculated by DFT with 3χv yielded r=0.988 and S.E....
متن کاملEvaluation of Serum Levels of N-terminal Pro Brain Natriuretic Peptide and Atrial Natriuretic Peptide in Neonates with Respiratory Distress
Background: Acute respiratory distress (ARD) is a critical respiratory failure due to lung injury of neonates leading to the clinical appearance of poor lung compliance. The aimed of the study was to evaluate the diagnostic values in differentiating respiratory from heart diseases with using of N-terminal pro brain natriuretic peptide (NT-pro BNP) and Atrial natriuretic peptide(ANP) in neonates...
متن کاملEvaluation of cardiac troponin I, atrial natriuretic peptide and some oxidative/antioxidative biomarkers in the serum and hemolysate of trained Arabian horses after exercise
Background: Limited information existed on performance tests in Iranian Arab horses. Aims: The objective of this study is to investigate time related changes of cardiac troponin I (cTnI), atrial natriuretic peptide (ANP) and oxidative/antioxidant biomarkers in the serum of Arabian horses before and after regular training. Methods: Blood samples were collected from jugular vein of 25 Arabian hor...
متن کاملPlatelet binding sites for atrial natriuretic factor in humans. Characterization and effects of sodium intake.
Platelets bear receptors for vasoactive peptides such as angiotensin II and vasopressin. The presence of binding sites for another vasoactive peptide, atrial natriuretic factor, was therefore investigated in human platelets. 125I-labeled synthetic atrial natriuretic factor bound specifically to human platelets. Steady-state and kinetic experiments demonstrated the existence of one class of high...
متن کاملEstimation of Stability Constants with Connectivity Index: Development of Bivariate and Multivariate Linear Models for Copper(II) Chelates with Oligopeptides
The equilibrium constants K1, Ka and β1 of 25 copper(II) complexes with di(N = 15), tri(N = 5), tetra(N = 2), and pentapeptides (N = 3) were estimated by using linear models based on the valence connectivity index of the 3 order (χ). For the stability constant K1 two kinds of models were developed: bivariate models, which divide a molecule into Nand C-terminal segments, and multivariate models,...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Arhiv za higijenu rada i toksikologiju
دوره 66 2 شماره
صفحات -
تاریخ انتشار 2015