Title
Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Bristol ,
Subject
Physics
Chemistry
Source (journal)
New journal of physics / Institute of Physics; German Physical Society. - Bristol
Volume/pages
17(2015) , 10 p.
ISSN
1367-2630
1367-2630
Article Reference
103005
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Cold atmospheric pressure plasmas have proven to provide an alternative treatment of cancer by targeting tumorous cells while leaving their healthy counterparts unharmed. However, the underlying mechanisms of the plasmacell interactions are not yet fully understood. Reactive oxygen species, and in particular hydroxyl radicals (OH), are known to play a crucial role in plasma driven apoptosis of malignant cells. In this paper we investigate the interaction of OH radicals, as well as H2O2 molecules and HO2 radicals, with DNA by means of reactive molecular dynamics simulations using the ReaxFF force field. Our results provide atomic-scale insight into the dynamics of oxidative stress on DNA caused by the OH radicals, while H2O2 molecules appear not reactive within the considered time-scale. Among the observed processes are the formation of 8-OH-adduct radicals, forming the first stages towards the formation of 8-oxoGua and 8-oxoAde, H-abstraction reactions of the amines, and the partial opening of loose DNA ends in aqueous solution.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/6914d8/129178.pdf
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