Inactivation of the Endotoxic Biomolecule Lipid A by Oxygen Plasma Species: A Reactive Molecular Dynamics Study
Maksudbek YusupovDepartment of Chemistry; Research Group PLASMANT, University of Antwerp; Universiteitsplein 1, B-2610 Wilrijk-Antwerp BelgiumErik C. NeytsDepartment of Chemistry; Research Group PLASMANT, University of Antwerp; Universiteitsplein 1, B-2610 Wilrijk-Antwerp BelgiumChristof VerlacktDepartment of Chemistry; Research Group PLASMANT, University of Antwerp; Universiteitsplein 1, B-2610 Wilrijk-Antwerp BelgiumUmedjon KhalilovDepartment of Chemistry; Research Group PLASMANT, University of Antwerp; Universiteitsplein 1, B-2610 Wilrijk-Antwerp BelgiumAdri C. T. van DuinDepartment of Mechanical and Nuclear Engineering; Penn State University; University Park PA 16802 USAAnnemie BogaertsDepartment of Chemistry; Research Group PLASMANT, University of Antwerp; Universiteitsplein 1, B-2610 Wilrijk-Antwerp Belgium
2014en
ABI
Аннотация
Reactive molecular dynamics simulations are performed to study the interaction of reactive oxygen species, such as OH, HO2 and H2O2, with the endotoxic biomolecule lipid A of the gram-negative bacterium Escherichia coli. It is found that the aforementioned plasma species can destroy the lipid A, which consequently results in reducing its toxic activity. A clear difference is observed in the bond breaking mechanisms upon impact of HO2 radicals and H2O2 molecules on one hand and OH radicals on the other hand. Our simulation results are in good agreement with experimental observations.
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