Formation of a Thymine-Hg-II-Thymine Metal-Mediated DNA Base Pair: Proposal and Theoretical Calculation of the Reaction Pathway

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F13%3A10173462" target="_blank" >RIV/00216208:11320/13:10173462 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/13:00394761
Result on the web
<a href="http://dx.doi.org/10.1002/chem.201300460" target="_blank" >http://dx.doi.org/10.1002/chem.201300460</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/chem.201300460" target="_blank" >10.1002/chem.201300460</a>

Result language
angličtina
Original language name
Formation of a Thymine-Hg-II-Thymine Metal-Mediated DNA Base Pair: Proposal and Theoretical Calculation of the Reaction Pathway
Original language description
A reaction mechanism that describes the substitution of two imino protons in a thymine:thymine (T:T) mismatched DNA base pair with a Hg-II ion, which results in the formation of a (T)N3-Hg-II-N3(T) metal-mediated base pair was proposed and calculated. The mechanism assumes two key steps: The formation of the first Hg(II)N3(T) bond is triggered by deprotonation of the imino N3 atom in thymine with a hydroxo ligand on the Hg-II ion. The formation of the second Hg(II)N3(T) bond proceeds through water-assisted tautomerization of the remaining, metal-nonbonded thymine base or through thymine deprotonation with a hydroxo ligand of the Hg-II ion already coordinated to the thymine base. The thermodynamic parameters G(R)=-9.5kcalmol(-1), H-R=-4.7kcalmol(-1), and S-R=16.0calmol(-1)K(-1) calculated with the ONIOM (B3LYP:BP86) method for the reaction agreed well with the isothermal titration calorimetric (ITC) measurements by Torigoe etal. [H. Torigoe, A. Ono, T. Kozasa, Chem. Eur. J.2010, 16, 132
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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