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 plasma–cell 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.
Highlights
To date, the treatment of cancer remains a big challenge
While the OH radicals react upon impact, the H2O2 molecules were found to be non-reactive towards DNA
We have investigated the interaction of HO2 radicals with the dodecamer and found that they reacted with DNA in a similar fashion as the OH radicals, albeit at a much lower rate (14% of HO2 resulted in an additional reaction, similar as depicted in figure 2, compared to 80% in the case of OH radicals)
Summary
C C W Verlackt, E C Neyts, T Jacob, D Fantauzzi, M Golkaram, Y-K Shin, A C T van Duin and A Bogaerts.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
