20 February 2018 In silico study of liposome transport across biomembranes
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At present, the liposomes are widely used as drug carriers in different areas of clinical medicine. One of them is the transport across the blood-brain barrier (BBB) into brain. This work is devoted to computational modeling of liposome transport across biomembrane. For this, we applied the MARTINI coarse-grained model. The liposome model is constructed from lipid (DPPC) and cholesterol (CHOL) molecules in a percentage ratio of 60/40. The diameter of the liposome is 28 nm. The equilibrium configuration of the liposome is achieved by minimizing its total energy. A series of numerical experiments was conducted in order to study the transport of the drug contained in the liposome across the cell membrane. All computer manipulations were carried out using software packages GROMACS and Kvazar at a temperature of 305-310 K. All the processes were simulated for 10-20 ns. The speed of the liposome ranged from 0.89 to 1.07 m/s. It should be noted that the selected speed range corresponds to the rate of human blood flow. Various cases of the angle of the incidence of the liposome on the membrane surface were also considered. Since the process of contact of the liposome with the membrane can be characterized as rolling in most cases, the angles were considered in the interval from 0 to 20 degrees. Based on the simulation results, we determined optimal pathways (from the point of view of energy) for liposome penetration across biomembrane.
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O. E. Glukhova, O. E. Glukhova, A. A. Zyktin, A. A. Zyktin, M. M. Slepchenkov, M. M. Slepchenkov, } "In silico study of liposome transport across biomembranes ", Proc. SPIE 10508, Reporters, Markers, Dyes, Nanoparticles, and Molecular Probes for Biomedical Applications X, 105080Q (20 February 2018); doi: 10.1117/12.2291430; https://doi.org/10.1117/12.2291430


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