Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00399838" target="_blank" >RIV/61388963:_____/13:00399838 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp407339v" target="_blank" >http://dx.doi.org/10.1021/jp407339v</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp407339v" target="_blank" >10.1021/jp407339v</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases

Popis výsledku v původním jazyce

Considering that guanidine-based derivatives are good DNA minor groove binders, we have theoretically studied, using the Polarizable Continuum model mimicking water solvation, the complexes formed by the biologically relevant guanidinium cation and the DNA and RNA nucleobases (adenine, guanine, cytosine, thymine, and uracil). The interactions established within these complexes both by hydrogen bonds and by cation-pi interactions have been analyzed by means of the Atoms in Molecules and Natural Bond Orbital approaches. Moreover, maps of electron density difference have been produced to understand the cation-pi if complexes. Finally, the NICS and three-dimensional NICS maps of the cation-pi if complexes have been studied to understand the effect of the guanidinium cation on the aromaticity of the nucleobases.

Název v anglickém jazyce

Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases

Popis výsledku anglicky

Considering that guanidine-based derivatives are good DNA minor groove binders, we have theoretically studied, using the Polarizable Continuum model mimicking water solvation, the complexes formed by the biologically relevant guanidinium cation and the DNA and RNA nucleobases (adenine, guanine, cytosine, thymine, and uracil). The interactions established within these complexes both by hydrogen bonds and by cation-pi interactions have been analyzed by means of the Atoms in Molecules and Natural Bond Orbital approaches. Moreover, maps of electron density difference have been produced to understand the cation-pi if complexes. Finally, the NICS and three-dimensional NICS maps of the cation-pi if complexes have been studied to understand the effect of the guanidinium cation on the aromaticity of the nucleobases.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

—

Svazek periodika

117

Číslo periodika v rámci svazku

39

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

11608-11616

Kód UT WoS článku

000326301000021

EID výsledku v databázi Scopus

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