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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Molecular dynamics (MD) simulations of the single-stranded DNA trinucleotide TGG, 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 was to 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 TGG 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. Molecular dynamics (MD) simulations of the single-stranded DNA trinucleotide TGG, 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 was to 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 TGG 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. (en)
Title	Cisplatin GG-crosslinks within single-stranded DNA: Origin of the preference for left-handed helicity Cisplatin GG-crosslinks within single-stranded DNA: Origin of the preference for left-handed helicity (en)
skos:prefLabel	Cisplatin GG-crosslinks within single-stranded DNA: Origin of the preference for left-handed helicity Cisplatin GG-crosslinks within single-stranded DNA: Origin of the preference for left-handed helicity (en)
skos:notation	RIV/00216224:14310/12:00061914!RIV13-MSM-14310___
http://linked.open...avai/predkladatel	Přírodovědecká fakulta
http://linked.open...avai/riv/aktivita	S
http://linked.open...avai/riv/aktivity	S
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Kozelka, Jiří
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	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	127292
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/12:00061914
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Anticancer drugs; Cisplatin; DNA binding; Intrastrand crosslinks; Molecular dynamics simulations; NMR spectroscopy (en)
http://linked.open.../riv/klicoveSlovo	Cisplatin NMR spectroscopy Anticancer drugs Intrastrand crosslinks Molecular dynamics simulations DNA binding
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[916342C6BCA2]
http://linked.open...i/riv/nazevZdroje	Journal of Inorganic Biochemistry
http://linked.open...in/vavai/riv/obor	CD
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	115
http://linked.open...iv/tvurceVysledku	Kozelka, Jiří Monnet, Jordan
http://linked.open...ain/vavai/riv/wos	000309990500014
issn	0162-0134
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.jinorgbio.2012.05.015
http://localhost/t...ganizacniJednotka	14310
is http://linked.open...avai/riv/vysledek of	Cisplatin GG-crosslinks within single-stranded DNA: Origin of the preference for left-handed helicity

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