期刊
JOURNAL OF PHYSICS D-APPLIED PHYSICS
卷 51, 期 12, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1361-6463/aaae7a
关键词
reactive oxygen species; aquaporin; phospholipid bilayer; molecular dynamics; free energy profile; diffusion rate profile; permeability coefficient
资金
- Research Foundation-Flanders (FWO) [1200216N]
- Hercules Foundation
- Flemish Government (department EWI)
- UA
- National Science Foundation [1465061]
- FAPESP [2012/50680-5]
- CNPq [459270/2014-1]
Experiments have demonstrated the potential selective anticancer capacity of cold atmospheric plasmas (CAPs), but the underlying mechanisms remain unclear. Using computer simulations, we try to shed light on the mechanism of selectivity, based on aquaporins (AQPs), i.e. transmembrane protein channels transferring external H2O2 and other reactive oxygen species, created e.g. by CAPs, to the cell interior. Specifically, we perform molecular dynamics simulations for the permeation of H2O2 through AQP1 (one of the members of the AQP family) and the palmitoyl-oleoyl-phosphatidylcholine (POPC) phospholipid bilayer (PLB). The free energy barrier of H2O2 across AQP1 is lower than for the POPC PLB, while the permeability coefficient, calculated using the free energy and diffusion rate profiles, is two orders of magnitude higher. This indicates that the delivery of H2O2 into the cell interior should be through AQP. Our study gives a better insight into the role of AQPs in the selectivity of CAPs for treating cancer cells.
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