Статья

Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field

Christof VerlacktResearch group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, BelgiumErik C. NeytsResearch group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, BelgiumTimo JacobInstitut für Elektrochemie, Universität Ulm, Albert-Einstein-Allee 47, D-89069 Ulm, GermanyDonato FantauzziInstitut für Elektrochemie, Universität Ulm, Albert-Einstein-Allee 47, D-89069 Ulm, GermanyMahdi GolkaramDepartment of Mechanical Engineering, University of California, Santa Barbara, CA, USAY-K ShinDepartment of Mechanical and Nuclear Engineering, Penn State University, University Park, PA 16802, USAAdri C. T. van DuinDepartment of Mechanical and Nuclear Engineering, Penn State University, University Park, PA 16802, USAAnnemie BogaertsResearch group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, Belgium

2015en

ABI

Аннотация

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.

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Идентификаторы

DOI: 10.1088/1367-2630/17/10/103005

Цитирования и источники

Цитирований: 2Использованных источников: 0

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