Abstract
Language | English |
---|---|
Pages | 613-622 |
Number of pages | 10 |
Journal | Microfluidics and Nanofluidics |
Volume | 16 |
Issue number | 4 |
Early online date | 1 Sep 2013 |
DOIs | |
Publication status | Published - Apr 2014 |
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Keywords
- molecular dynamics
- impulse
- boundary conditions
- shock wave
- cancer
- biological membrane
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Chemotherapy efficiency increase via shock wave interaction with biological membranes : a molecular dynamics study. / Espinosa, Silvia; Asproulis, Nikolaos; Drikakis, Dimitris.
In: Microfluidics and Nanofluidics, Vol. 16, No. 4, 04.2014, p. 613-622.Research output: Contribution to journal › Article
TY - JOUR
T1 - Chemotherapy efficiency increase via shock wave interaction with biological membranes
T2 - Microfluidics and Nanofluidics
AU - Espinosa, Silvia
AU - Asproulis, Nikolaos
AU - Drikakis, Dimitris
PY - 2014/4
Y1 - 2014/4
N2 - Application of ultrasound to biological tissues has been identified as a promising cancer treatment technique relying on temporal enhancement of biological membrane permeability via shock wave impact. In the present study, the effects of ultrasonic waves on a 1,2-dipalmitoyl-sn-phosphatidylcholine biological membrane are examined through molecular dynamics simulations. Molecular dynamics methods traditionally employ periodic boundary conditions which, however, restrict the total simulation time to the time required for the shock wave crossing the domain, thus limiting the evaluation of the effects of shock waves on the diffusion properties of the membrane. A novel method that allows capturing both the initial shock wave transit as well as the subsequent longer-timescale diffusion phenomena has been successfully developed, validated and verified via convergence studies. Numerical simulations have been carried out with ultrasonic impulses varying from 0.0 to 0.6 mPa s leading to the conclusion that for impulses ≥0.45 mPa s, no self-recovery of the bilayer is observed and, hence, ultrasound could be applied to the destruction of localized tumor cells. However, for impulses ≤0.3 mPa s, an increase in the transversal diffusivity of the lipids, indicating a consequent enhancement of drug absorption across the membrane, is initially observed followed by a progressive recovery of the initial values, thereby suggesting the advantageous effects of ultrasound on enhancing the chemotherapy efficiency.
AB - Application of ultrasound to biological tissues has been identified as a promising cancer treatment technique relying on temporal enhancement of biological membrane permeability via shock wave impact. In the present study, the effects of ultrasonic waves on a 1,2-dipalmitoyl-sn-phosphatidylcholine biological membrane are examined through molecular dynamics simulations. Molecular dynamics methods traditionally employ periodic boundary conditions which, however, restrict the total simulation time to the time required for the shock wave crossing the domain, thus limiting the evaluation of the effects of shock waves on the diffusion properties of the membrane. A novel method that allows capturing both the initial shock wave transit as well as the subsequent longer-timescale diffusion phenomena has been successfully developed, validated and verified via convergence studies. Numerical simulations have been carried out with ultrasonic impulses varying from 0.0 to 0.6 mPa s leading to the conclusion that for impulses ≥0.45 mPa s, no self-recovery of the bilayer is observed and, hence, ultrasound could be applied to the destruction of localized tumor cells. However, for impulses ≤0.3 mPa s, an increase in the transversal diffusivity of the lipids, indicating a consequent enhancement of drug absorption across the membrane, is initially observed followed by a progressive recovery of the initial values, thereby suggesting the advantageous effects of ultrasound on enhancing the chemotherapy efficiency.
KW - molecular dynamics
KW - impulse
KW - boundary conditions
KW - shock wave
KW - cancer
KW - biological membrane
UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-84899929467&partnerID=40&md5=4910d058f388c7331b8937df12c1b7ce
U2 - 10.1007/s10404-013-1258-x
DO - 10.1007/s10404-013-1258-x
M3 - Article
VL - 16
SP - 613
EP - 622
JO - Microfluidics and Nanofluidics
JF - Microfluidics and Nanofluidics
SN - 1613-4982
IS - 4
ER -