Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00474980" target="_blank" >RIV/61388963:_____/17:00474980 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60461373:22310/17:43914587

Výsledek na webu

<a href="https://academic.oup.com/nar/article-lookup/doi/10.1093/nar/gkw1253" target="_blank" >https://academic.oup.com/nar/article-lookup/doi/10.1093/nar/gkw1253</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1093/nar/gkw1253" target="_blank" >10.1093/nar/gkw1253</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics

Popis výsledku v původním jazyce

Oxidatively-generated interstrand cross-links rank among the most deleterious DNA lesions. They originate from abasic sites, whose aldehyde group can form a covalent adduct after condensation with the exocyclic amino group of purines, sometimes with remarkably high yields. We use explicit solvent molecular dynamics simulations to unravel the structures and mechanical properties of two DNA sequences containing an interstrand cross-link. Our simulations palliate the absence of experimental structural and stiffness information for such DNA lesions and provide an unprecedented insight into the DNA embedding of lesions that represent a major challenge for DNA replication, transcription and gene regulation by preventing strand separation. Our results based on quantum chemical calculations also suggest that the embedding of the ICL within the duplex can tune the reaction profile, and hence can be responsible for the high difference in yields of formation.

Název v anglickém jazyce

Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics

Popis výsledku anglicky

Oxidatively-generated interstrand cross-links rank among the most deleterious DNA lesions. They originate from abasic sites, whose aldehyde group can form a covalent adduct after condensation with the exocyclic amino group of purines, sometimes with remarkably high yields. We use explicit solvent molecular dynamics simulations to unravel the structures and mechanical properties of two DNA sequences containing an interstrand cross-link. Our simulations palliate the absence of experimental structural and stiffness information for such DNA lesions and provide an unprecedented insight into the DNA embedding of lesions that represent a major challenge for DNA replication, transcription and gene regulation by preventing strand separation. Our results based on quantum chemical calculations also suggest that the embedding of the ICL within the duplex can tune the reaction profile, and hence can be responsible for the high difference in yields of formation.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10610 - Biophysics

Projekt

<a href="/cs/project/GA14-21893S" target="_blank" >GA14-21893S: Nanomechanika strukturních motivů RNA a DNA</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Nucleic Acids Research

ISSN

0305-1048

e-ISSN

—

Svazek periodika

45

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

2188-2195

Kód UT WoS článku

000396055400058

EID výsledku v databázi Scopus

2-s2.0-85030617442