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Tytuł pozycji:

Arsenic-nucleotides interactions: an experimental and computational investigation.

Tytuł:
Arsenic-nucleotides interactions: an experimental and computational investigation.
Autorzy:
Cassone G; CNR-IPCF, Viale Stagno d'Alcontres 37, 98158 Messina, Italy. .
Chillè D; Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Salita Sperone 31, 98166 Messina, Italy. .
Mollica Nardo V; CNR-IPCF, Viale Stagno d'Alcontres 37, 98158 Messina, Italy. .
Giuffrè O; Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Salita Sperone 31, 98166 Messina, Italy. .
Ponterio RC; CNR-IPCF, Viale Stagno d'Alcontres 37, 98158 Messina, Italy. .
Sponer J; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 61265, Brno, Czech Republic.
Trusso S; CNR-IPCF, Viale Stagno d'Alcontres 37, 98158 Messina, Italy. .
Saija F; CNR-IPCF, Viale Stagno d'Alcontres 37, 98158 Messina, Italy. .
Foti C; Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Salita Sperone 31, 98166 Messina, Italy. .
Źródło:
Dalton transactions (Cambridge, England : 2003) [Dalton Trans] 2020 May 19; Vol. 49 (19), pp. 6302-6311.
Typ publikacji:
Journal Article
Język:
English
Imprint Name(s):
Original Publication: Cambridge, UK : Royal Society of Chemistry, c2003-
MeSH Terms:
Adenosine Diphosphate/*metabolism
Adenosine Monophosphate/*metabolism
Adenosine Triphosphate/*metabolism
Arsenic/*metabolism
Adenosine Diphosphate/chemistry ; Adenosine Monophosphate/chemistry ; Adenosine Triphosphate/chemistry ; Arsenic/chemistry ; Binding Sites ; Molecular Dynamics Simulation ; Potentiometry ; Quantum Theory ; Thermodynamics
Substance Nomenclature:
415SHH325A (Adenosine Monophosphate)
61D2G4IYVH (Adenosine Diphosphate)
8L70Q75FXE (Adenosine Triphosphate)
N712M78A8G (Arsenic)
Entry Date(s):
Date Created: 20200426 Date Completed: 20200930 Latest Revision: 20200930
Update Code:
20240105
DOI:
10.1039/d0dt00784f
PMID:
32334418
Czasopismo naukowe
Albeit arsenic As(iii) is a well-known carcinogenic contaminant, the modalities by which it interacts with living organisms are still elusive. Details pertaining to the binding properties of As(iii) by common nucleotides such as AMP, ADP and ATP are indeed mostly unknown. Here we present an investigation, conducted via experimental and quantum-based computational approaches, on the stability of the complexes formed by arsenic with those nucleotides. By means of potentiometric and calorimetric measurements, the relative stability of AMP, ADP and ATP has been evaluated as a function of the pH. It turns out that ATP forms more stable structures with As(iii) than ADP which, in turn, better chelates arsenic than AMP. Such a stability sequestration capability of arsenic (ATP > ADP > AMP) has been interpreted on a twofold basis via state-of-the-art ab initio molecular dynamics (AIMD) and metadynamics (MetD) simulations performed on aqueous solutions of As(iii) chelated by AMP and ATP. In fact, we demonstrate that ATP offers a larger number of effective binding sites than AMP, thus indicating a higher statistical probability for chelating arsenic. Moreover, an evaluation of the free energy associated with the interactions that As(iii) establishes with the nucleotide atoms responsible for the binding quantitatively proves the greater effectiveness of ATP as a chelating agent.

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