Simulaciones de dinámica molecular del péptido antimicrobiano Bactenecin en las cercanías de una membrana lipídica
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Resumen.- El comportamiento del péptido catiónico Bactenicin en las cercanías de una membrana lipídica de DPPC fue estudiado con ayuda de simulaciones de dinámica molecular. Como punto de partida, se construyó una estructura de Bactenecin teniendo en cuenta su secuencia de amino ácidos. Esta estructura fue posteriormente minimizada energéticamente considerando la presencia del enlace disulfuro entre los residuos Cys3 y Cys11. La estructura resultante fue equilibrada en una caja de agua por 4 ns a 310 K. La estructura a 2ns fue utilizada para construir el sistema Bactenecin-Membrana, el mismo que fue simulado por 2 ns. La comparación entre las simulaciones muestra que la presencia de la membrana hace que el péptido sea más estable. Además se observa una tendencia del péptido a acercase a la membrana.
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Abstract.- Molecular dynamics simulations were used to study the behaviour of the cationic peptide Bactenecin in water with and without the presence of a DPPC lipid membrane. As a starting point we built a structure of Bactenecin based on its amino acid sequence. This structure was then energy minimized considering the presence of the disulfide bond between residues Cys3 and Cys11. The resultant structure was equilibrated in a water box for 4 ns a 310 K. The structure at 2ns was used to built the system Bactenecin-Membrane and then simulated for 2 ns at 310 K. Comparison of the simulations showed that the presence of the membrane makes the peptide more stable.
Moreover, it was observed a tendency of the peptide to approach the membrane.
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