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


ABSTRACT: 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.

SUBMITTER: Bignon E 

PROVIDER: S-EPMC5389527 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature

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

Bignon Emmanuelle E   Dršata Tomáš T   Morell Christophe C   Lankaš Filip F   Dumont Elise E  

Nucleic acids research 20170201 4


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 structu  ...[more]

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