Atomic scale simulation of H2O2 permeation through aquaporin: toward the understanding of plasma cancer treatment

Author(s)

Yusupov, Maksudbek ^[1] ; Yan, Dayun ^[2] ; Cordeiro, Rodrigo M. ^[3] ; Bogaerts, Annemie ^[1]

Affiliation

^[1] Univ Antwerp, Res Grp PLASMANT, Dept Chem, Univ Plein 1, B-2610 Antwerp - Belgium

^[2] George Washington Univ, Dept Mech & Aerosp Engn, Microprop & Nanotechnol Lab, Sci & Engn Hall, 800 22nd St NW, Room 3550, Washington, DC 20052 - USA

^[3] Univ Fed ABC, Ctr Ciencias Nat & Humanas, Ave Estados 5001, BR-09210580 Santo Andre, SP - Brazil

• Document type: Journal article
• Source: JOURNAL OF PHYSICS D-APPLIED PHYSICS; v. 51, n. 12 MAR 28 2018.
• Web of Science Citations: 3

Abstract

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. (AU)

• FAPESP's process: 12/50680-5 - Photosensitization in life sciences
• Grantee: Mauricio da Silva Baptista
• Support type: Research Projects - Thematic Grants