Cisplatin GG-crosslinks within single-stranded DNA: Origin of the preference for left-handed helicity

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F12%3A00061914" target="_blank" >RIV/00216224:14310/12:00061914 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jinorgbio.2012.05.015" target="_blank" >http://dx.doi.org/10.1016/j.jinorgbio.2012.05.015</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jinorgbio.2012.05.015" target="_blank" >10.1016/j.jinorgbio.2012.05.015</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Cisplatin GG-crosslinks within single-stranded DNA: Origin of the preference for left-handed helicity

Popis výsledku v původním jazyce

Molecular dynamics (MD) simulations of the single-stranded DNA trinucleotide TG*G*, with the G* guanines crosslinked by the antitumor drug cisplatin, were performed with explicit representation of the water as solvent. The purpose of the simulations wasto explain previous NMR observations indicating that in singlestranded cisplatin-DNA adducts, the crosslinked guanines adopt a left-handed helical orientation, whereas in duplexes, the orientation is right handed. The analysis of the MD trajectory of TG*G* has ascribed a crucial role to hydrogen-bonding (direct or through water) interactions of the 5prime oriented NH3 ligand of platinum with acceptor groups at the 5prime-side of the crosslink, namely the TpG* phosphate and the terminal 5prime OH group.These interactions bring about some strain into the trinucleotide which is slightly but significantly (1 to 1.5 kcal/mol) higher for the right-handed orientation than for the left-handed one.

Název v anglickém jazyce

Cisplatin GG-crosslinks within single-stranded DNA: Origin of the preference for left-handed helicity

Popis výsledku anglicky

Molecular dynamics (MD) simulations of the single-stranded DNA trinucleotide TG*G*, with the G* guanines crosslinked by the antitumor drug cisplatin, were performed with explicit representation of the water as solvent. The purpose of the simulations wasto explain previous NMR observations indicating that in singlestranded cisplatin-DNA adducts, the crosslinked guanines adopt a left-handed helical orientation, whereas in duplexes, the orientation is right handed. The analysis of the MD trajectory of TG*G* has ascribed a crucial role to hydrogen-bonding (direct or through water) interactions of the 5prime oriented NH3 ligand of platinum with acceptor groups at the 5prime-side of the crosslink, namely the TpG* phosphate and the terminal 5prime OH group.These interactions bring about some strain into the trinucleotide which is slightly but significantly (1 to 1.5 kcal/mol) higher for the right-handed orientation than for the left-handed one.

Druh

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

CEP obor

CD - Makromolekulární chemie

OECD FORD obor

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Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Inorganic Biochemistry

ISSN

0162-0134

e-ISSN

—

Svazek periodika

115

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

106-112

Kód UT WoS článku

000309990500014

EID výsledku v databázi Scopus

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