RESUMO
The combined application of electric fields and ultrasonic waves has shown promise in controlling cell membrane permeability, potentially resulting in synergistic effects that can be explored in the biotechnology industry. However, further clarification on how these processes interact is still needed. The objective of the present study was to investigate the atomic-scale effects of these processes on a DPPC lipid bilayer using molecular dynamics simulations. For higher electric fields, capable of independently forming pores, the application of an ultrasonic wave in the absence of cavitation yielded no additional effects on pore formation. However, for lower electric fields, the reduction in bilayer thickness induced by the shock wave catalyzed the electroporation process, effectively shortening the mean path that water molecules must traverse to form pores. When cavitation was considered, synergistic effects were evident only if the wave alone was able to generate pores through the formation of a water nanojet. In these cases, sonoporation acted as a mean to focus the electroporation effects on the initial pore formed by the nanojet. This study contributes to a better understanding of the synergy between electric fields and ultrasonic waves and to an optimal selection of processing parameters in practical applications of these processes.
Assuntos
Eletroporação , Bicamadas Lipídicas , Simulação de Dinâmica Molecular , Ondas Ultrassônicas , Bicamadas Lipídicas/química , Eletroporação/métodos , Eletricidade , Permeabilidade da Membrana Celular , 1,2-Dipalmitoilfosfatidilcolina/químicaRESUMO
Electroporation is a cell-level phenomenon caused by an ionic imbalance in the membrane, being of great relevance in various fields of knowledge. A dependence of the pore formation kinetics on the environmental conditions (temperature and pressure) of the cell membrane has already been reported, but further clarification regarding how these variables affect the pore formation/resealing dynamics and the transport of molecules through the membrane is still lacking. The objective of the present study was to investigate the temperature (288-348 K) and pressure (1-5000 atm) effects on the electroporation kinetics using coarse-grained molecular dynamics simulations. Results shown that the time for pore formation and resealing increased with pressure and decreased with temperature, whereas the maximum pore radius increased with temperature and decreased with pressure. This behavior influenced the ion migration through the bilayer, and the higher ionic mobility was obtained in the 288 K/1000 atm simulations, i.e., a combination of low temperature and (not excessively) high pressure. These results were used to discuss some experimental observations regarding the extraction of intracellular compounds applying this technique. This study contributes to a better understanding of electroporation under different thermodynamic conditions and to an optimal selection of processing parameters in practical applications which exploit this phenomenon.
Assuntos
Bicamadas Lipídicas , Simulação de Dinâmica Molecular , Membrana Celular/metabolismo , Eletroporação , Bicamadas Lipídicas/metabolismo , TemperaturaRESUMO
Acidentes envolvendo o contato de substâncias químicas tóxicas com o meio ambiente são muito freqüentes. Exemplos são derramamentos acidentais de combustíveis e solventes industriais. Seria interessante predizer a distribuição da substância no solo em função do tempo de contato. Isso possibilitaria prever a extensão do impacto ambiental causado por algum acidente e auxiliar na aplicação de técnicas de remediação. Sendo assim, desenvolveu-se um código computacional para simular a dispersão de poluentes líquidos em solos, a partir de um modelo matemático baseado nos princípios de conservação de massa e transporte de poluentes em meios porosos. Resultados obtidos em simulações foram comparados com experimentos realizados em pequena escala, apresentando uma boa concordância.
Accidents which result in the contact of hazardous chemical substances with the environment are frequent. Typical examples are solvents accidental spills and inadequate waste disposal. Therefore, it would be interesting to predict the distribution of the substance throughout the soil as a function of contact time, in order to foresee the environmental impact and help in the application of remediation techniques. It has been developed a computational code to simulate the dispersion of pollutants in soils, by solving a mathematical model based on the mass conservation and on the transport rate of pollutants in porous media. Numerical results were compared with experimental data, showing a good agreement.