Effects of Nitro-Oxidative Stress on Biomolecules: Part 2-Reactive Molecular Dynamics Simulations

Area of Science:

• Plasma chemistry and physics
• Computational chemistry and molecular dynamics
• Biochemistry and environmental science

Background:

• Cold atmospheric plasma (CAP) is an advanced oxidation technology with significant potential in biomedicine and environmental protection.
• Understanding the interaction mechanisms between reactive oxygen species (ROS) and organic compounds is crucial for optimizing CAP applications.

Purpose of the Study:

• To investigate and analyze the statistical mechanisms of oxidative modification reactions induced by ROS generated from CAP.
• To provide a detailed atomic-level analysis of ROS interactions with biological tissues and environmental toxins.
• To explore the influence of different ROS species and concentrations on reaction pathways.

Main Methods:

• Review article synthesizing findings from reactive molecular dynamics (MD) simulations.
• Analysis of reactions involving four major ROS (OH radicals, O atoms, O3, H2O2) with various organic compounds.
• Examination of organic compounds including proteins, DNA, polysaccharides, fatty acids, antibiotics, and mycotoxins.

Main Results:

• Identified various oxidative modification reactions: dehydrogenation, bond-formation, oxygen-addition, and bond-cleavage.
• Elucidated the role of active functional groups, special elements, and H2O2 reactivity in these modifications.
• Demonstrated the impact of ROS species and concentrations on specific reaction types.

Conclusions:

• CAP-generated ROS induce diverse oxidative modifications in organic compounds through well-defined mechanisms.
• The study provides a theoretical foundation for applying CAP technology in biomedicine and environmental remediation.
• Understanding these reaction pathways is key to harnessing CAP's potential for targeted applications.