Atomic-scale modeling of the effect of lipid peroxidation on the permeability of reactive species

Abstract

Biomembranes and lipid systems are rich in unsaturated lipid components and are subject to photo-induced lipid peroxidation. The peroxidized lipid products in cellular systems are known to affect the structural organization and function of the biomembrane. We employed molecular dynamics simulations to study the effects of phospholipid peroxidation on membrane properties and the permeability of different reactive species. The results suggest that when the lipids are peroxidized, the peroxide group moves toward the membrane surface, which causes the membrane system to expand laterally and increase in area. The permeability profile revealed that nitrogen species can easily permeate through the native and peroxidized system in comparison to oxygen species, suggesting its importance in plasma-based treatment. Thus, by breaching the energy barrier with lower energy, they can traverse the cell membrane and induce oxidative stress, which leads to apoptosis.

Communicated by Ramaswamy H. Sarma

Keywords:

• Phospholipids
• hydroperoxide
• reactive oxygen and nitrogen species
• oxidative stress
• plasma medicine

Acknowledgements

The authors are also thankful to Gachon Institute of Pharmaceutical Science and the Department of Pharmacy, College of Pharmacy, Gachon University of Medicine and Science, Incheon, Korea for providing the lab facility.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

Author DKY is thankful to the Basic Science Research Program of the National Research Foundation of Korea (NRF), funded by the Ministry of Education, Science, and Technology, who supported this study [No. 2017R1C1B2003380].