Chemotherapy efficiency increase via shock wave interaction with biological membranes: a molecular dynamics study

Silvia Espinosa, Nikolaos Asproulis, Dimitris Drikakis

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

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.
LanguageEnglish
Pages613-622
Number of pages10
JournalMicrofluidics and Nanofluidics
Volume16
Issue number4
Early online date1 Sep 2013
DOIs
Publication statusPublished - Apr 2014

Fingerprint

shock wave interaction
Biological membranes
Chemotherapy
chemotherapy
Shock waves
Molecular dynamics
shock waves
Ultrasonics
molecular dynamics
membranes
impulses
recovery
Membranes
Recovery
Oncology
simulation
augmentation
Ultrasonic waves
Computer simulation
ultrasonic radiation

Keywords

  • molecular dynamics
  • impulse
  • boundary conditions
  • shock wave
  • cancer
  • biological membrane

Cite this

Espinosa, Silvia ; Asproulis, Nikolaos ; Drikakis, Dimitris. / Chemotherapy efficiency increase via shock wave interaction with biological membranes : a molecular dynamics study. In: Microfluidics and Nanofluidics. 2014 ; Vol. 16, No. 4. pp. 613-622.
@article{f4567e08853f440aa325032e8a40e8b1,
title = "Chemotherapy efficiency increase via shock wave interaction with biological membranes: a molecular dynamics study",
abstract = "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.",
keywords = "molecular dynamics, impulse, boundary conditions, shock wave, cancer, biological membrane",
author = "Silvia Espinosa and Nikolaos Asproulis and Dimitris Drikakis",
year = "2014",
month = "4",
doi = "10.1007/s10404-013-1258-x",
language = "English",
volume = "16",
pages = "613--622",
journal = "Microfluidics and Nanofluidics",
issn = "1613-4982",
publisher = "Springer-Verlag",
number = "4",

}

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 journalArticle

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 -