Department of Mechanical Engineering, Sharif University of Technology, Tehran, Iran.
Department of Mechanical Engineering, University of Connecticut, Storrs, United States of America.
J Mol Model. 2024 Jun 21;30(7):221. doi: 10.1007/s00894-024-06012-0.
Electroporation is a technique that creates electrically generated pores in the cell membrane by modifying transmembrane potential. In this work, the finite element method (FEM) was used to examine the induced transmembrane voltage (ITV) of a spherical-shaped MCF-7 cell, allowing researchers to determine the stationary ITV. A greater ITV than the critical value causes permeabilization of the membrane. Furthermore, the present study shows how a specific surface conductivity can act as a stand-in for the thin layer that constitutes a cell membrane as the barrier between extracellular and intracellular environments. Additionally, the distribution of ITV on the cell membrane and its maximum value were experimentally evaluated for a range of applied electric fields. Consequently, the entire cell surface area was electroporated 66% and 68% for molecular dynamics (MD) simulations and FEM, respectively, when the external electric field of 1500 V/cm was applied to the cell suspension using the previously indicated numerical methods. Furthermore, the lipid bilayers' molecular structure was changed, which led to the development of hydrophilic holes with a radius of 1.33 nm. Applying MD and FEM yielded threshold values for transmembrane voltage of 700 and 739 mV, respectively.
Using MD simulations of palmitoyloleoyl-phosphatidylcholine (POPC), pores in cell membranes exposed to external electric fields were numerically investigated. The dependence on the electric field was estimated and developed, and the amount of the electroporated cell surface area matches the applied external electric field. To investigate more, a mathematical model based on an adaptive neuro-fuzzy inference system (ANFIS) is employed to predict the percent cell viability of cancerous cells after applying four pulses during electroporation. For MD simulations, ArgusLab, VMD, and GROMACS software packages were used. Moreover, for FEM analysis, COMSOL software package was used. Also, it is worth mentioning that for mathematical model, MATLAB software is used.
电穿孔是一种通过改变跨膜电位在细胞膜上产生电生成孔的技术。在这项工作中，使用有限元方法（FEM）来检查 MCF-7 球形细胞的诱导跨膜电压（ITV），使研究人员能够确定固定的 ITV。大于临界值的 ITV 会导致细胞膜穿孔。此外，本研究展示了特定的表面电导率如何作为构成细胞外和细胞内环境之间屏障的细胞膜薄层的替代品。此外，还针对一系列施加的电场实验评估了 ITV 在细胞膜上的分布及其最大值。因此，当使用前面提到的数值方法将 1500V/cm 的外加电场施加到细胞悬浮液中时，分子动力学（MD）模拟和 FEM 分别使整个细胞表面面积电穿孔 66%和 68%。此外，脂质双层的分子结构发生了变化，导致形成了半径为 1.33nm 的亲水性孔。应用 MD 和 FEM 分别得到跨膜电压的阈值为 700mV 和 739mV。
使用棕榈酰油酰基磷脂酰胆碱（POPC）的 MD 模拟，数值研究了暴露于外加电场的细胞膜中的孔。估计并开发了对外电场的依赖性，并使电穿孔的细胞表面积与外加电场相匹配。为了进行更深入的研究，采用基于自适应神经模糊推理系统（ANFIS）的数学模型来预测在电穿孔过程中施加四个脉冲后癌细胞的细胞存活率百分比。对于 MD 模拟，使用了 ArgusLab、VMD 和 GROMACS 软件包。此外，对于 FEM 分析，使用了 COMSOL 软件包。还值得一提的是，对于数学模型，使用了 MATLAB 软件。
