About: Metal-mediated deamination of cytosine: experiment and DFT calculations

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A series of cationic PtII complexes of general composition [a3PtC]2+, cis-[a2PtC(OH)]2+, cis-[a2PtC2]2+ and trans-[a2PtCL]n+ (with a = NH3 or a3 = dien; C = 1-methyl-cytosine or 1,5-dimethylcytosine; L = C or other base) has been found to undergo hydrolytic deamination in aqueous solution. The mechanism of the deamination reaction has been enlightened applying DFT (Density Functional Theory) calculations and verified with reference computations at CCSD(T) level of theory. The results of these calculations suggest that the metal at N3 of the cytosine nucleophile acts as a Lewis acid and facilitates the nucleophilic attack of external OH- at the C4 position. A series of cationic PtII complexes of general composition [a3PtC]2+, cis-[a2PtC(OH)]2+, cis-[a2PtC2]2+ and trans-[a2PtCL]n+ (with a = NH3 or a3 = dien; C = 1-methyl-cytosine or 1,5-dimethylcytosine; L = C or other base) has been found to undergo hydrolytic deamination in aqueous solution. The mechanism of the deamination reaction has been enlightened applying DFT (Density Functional Theory) calculations and verified with reference computations at CCSD(T) level of theory. The results of these calculations suggest that the metal at N3 of the cytosine nucleophile acts as a Lewis acid and facilitates the nucleophilic attack of external OH- at the C4 position. (en) Bylo zjištěno, že sada PtII komplexů obecného složení [a3PtC]2+, cis-[a2PtC(OH)]2+, cis-[a2PtC2]2+ a trans-[a2PtCL]n+ (s a = NH3 nebo a3 = dien; C = 1-metyl-cytosin nebo 1,5-dimetylcytosin; L = C nebo jiná báze) ve vodném prostředí podstupuje hydrolytickou deaminaci. Mechanismus deaminační reakce byl objasněn pomocí DFT výpočtů a verifikován pomocí referenčních výpočtů na úrovni CCSD(T). Výsledky výpočtů naznačují, že kov na pozici N3 cytosinu slouží jako Lewisova kyselina a zprostředkovává nukleofilní atak externí OH-skupiny na pozici C4. (cs)
Title	Metal-mediated deamination of cytosine: experiment and DFT calculations Deaminace cytosinu pomocí kovů: experiment a výpočty DFT (cs) Metal-mediated deamination of cytosine: experiment and DFT calculations (en)
skos:prefLabel	Metal-mediated deamination of cytosine: experiment and DFT calculations Deaminace cytosinu pomocí kovů: experiment a výpočty DFT (cs) Metal-mediated deamination of cytosine: experiment and DFT calculations (en)
skos:notation	RIV/68081707:_____/04:00104704!RIV/2005/AV0/A17005/N
http://linked.open.../vavai/riv/strany	5396;5399
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A016), Z(AV0Z5004920)
http://linked.open...iv/cisloPeriodika	40
http://linked.open...vai/riv/dodaniDat	2005
http://linked.open...aciTvurceVysledku	Šponer, Jiří Šponer, Judit E.
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Biofyzikální ústav AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	573053
http://linked.open...ai/riv/idVysledku	RIV/68081707:_____/04:00104704
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	cytosine; deamination; density functional calculations (en)
http://linked.open.../riv/klicoveSlovo	deamination cytosine density functional calculations
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[3B11C7A627A0]
http://linked.open...i/riv/nazevZdroje	Angewandte Chemie-International Edition
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	8 (xsd:int)
http://linked.open...vavai/riv/projekt	BIOMOLECULAR CENTER
http://linked.open...UplatneniVysledku	2004
http://linked.open...v/svazekPeriodika	43
http://linked.open...iv/tvurceVysledku	Šponer, Jiří Šponer, Judit Erika Lippert, B. Erxleben, A. Krumm, M. Rodríguez-Santiago, L. Sanz Miguel, P. J. Sodupe, M.
http://linked.open...n/vavai/riv/zamer	Biophysical properties of living systems and their changes under the influence of environmental factors
issn	1433-7851
number of pages	4 (xsd:int)

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