Quintana Jaramillo, Thalia
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Publication Study of the electric interactions in peptide-membrane interaction using molecular dynamics simulations(2024-05-09) Quintana Jaramillo, Thalia; Ramos, Rafael A.; College of Arts and Sciences - Sciences; Roura Dávila, Erick A.; Santana-Colón, Samuel; Department of Physics; Quintero Mendez, Raiza R.Inducing an increase in the permeability of biomembranes has become an attractive alternative for developing new treatments against cancer cells or bacteria. Two techniques to increase permeability are: through the application of electrical pulses, known as electroporation, or by facilitating the interaction of active peptides with biomembranes. Electroporation, however, has been limited by the need to apply high electric fields or prolonged exposure periods to achieve effective permeabilization, which can trigger significant side effects. On the other hand, understanding the mechanism of action of active peptides has presented challenges, making their design and implementation difficult. In the literature, it has been reported that the combination of cationic active peptides with electric pulses can reduce the intensity of the electric field required for membrane permeabilization. Nevertheless, the reasons behind this phenomenon have not yet been thoroughly explored. Based on this observation, we have used molecular dynamics simulations to investigate how the presence of a cationic peptide, specifically Cateslytin, can modify the impact of the electric field in the electroporation process. We found that when electrostatic interactions between the heads of the lipids and the cationic peptides, or ions, favor the reorientation of the lipid dipoles towards the direction of the field, the membrane permeabilization process occurs rapidly; thus, we suggest that this could explain the need for a lower intensity of the electric field.