Arsenic-nucleotides interactions: an experimental and computational investigation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F20%3A00539874" target="_blank" >RIV/68081707:_____/20:00539874 - isvavai.cz</a>
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2020/DT/D0DT00784F#!divAbstract" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2020/DT/D0DT00784F#!divAbstract</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d0dt00784f" target="_blank" >10.1039/d0dt00784f</a>
Alternative languages
Result language
angličtina
Original language name
Arsenic-nucleotides interactions: an experimental and computational investigation
Original language description
Albeit arsenic As(s) 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(s) 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(s) 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(s) 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(s) establishes with the nucleotide atoms responsible for the binding quantitatively proves the greater effectiveness of ATP as a chelating agent.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Dalton Transactions
ISSN
1477-9226
e-ISSN
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Volume of the periodical
49
Issue of the periodical within the volume
19
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
6302-6311
UT code for WoS article
000536730100011
EID of the result in the Scopus database
2-s2.0-85085265831