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Abstract:

In this work; we investigated the differential interaction of amphiphilic antimicrobial peptides with 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) lipid structures by means of extensive molecular dynamics simulations. By using a coarse-grained (CG) model within the MARTINI force field; we simulated the peptide–lipid system from three different initial configurations: (a) peptides in water in the presence of a pre-equilibrated lipid bilayer; (b) peptides inside the hydrophobic core of the membrane; and (c) random configurations that allow self-assembled molecular structures. This last approach allowed us to sample the structural space of the systems and consider cooperative effects. The peptides used in our simulations are aurein 1.2 and maculatin 1.1; two well-known antimicrobial peptides from the Australian tree frogs; and molecules that present different membrane-perturbing behaviors. Our results showed differential behaviors for each type of peptide seen in a different organization that could guide a molecular interpretation of the experimental data. While both peptides are capable of forming membrane aggregates; the aurein 1.2 ones have a pore-like structure and exhibit a higher level of organization than those conformed by maculatin 1.1. Furthermore; maculatin 1.1 has a strong tendency to form clusters and induce curvature at low peptide–lipid ratios. The exploration of the possible lipid–peptide structures; as the one carried out here; could be a good tool for recognizing specific configurations that should be further studied with more sophisticated methodologies. © 2017 by the authors.

Registro:

Documento: Artículo
Título:Differential interaction of antimicrobial peptides with lipid structures studied by coarse-grained molecular dynamics simulations
Autor:Balatti, G.E.; Ambroggio, E.E.; Fidelio, G.D.; Martini, M.F.; Pickholz, M.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, CONICET-Universidad de Buenos Aires, IFIBA, Buenos Aires, C1428BFA, Argentina
Centro de Investigaciones en Química Biológica de Córdoba (CIQUIBIC), Departamento de Química Biológica “Dr. Ranwel Caputto”, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Córdoba, X500HUA, Argentina
Departamento de Farmacología, Instituto de la Química y Metabolismo del Fármaco (IQUIMIFA), Facultad de Farmacia y Bioquímica, Cátedra de Química Medicinal, CONICET-Universidad de Buenos Aires, Buenos Aires, C1113AAD, Argentina
Palabras clave:Aurein; Coarse-grain; Helicoidal peptides; Lipid bilayers; Maculatin; Molecular dynamics; 1-palmitoyl-2-oleoylphosphatidylcholine; amphibian protein; antimicrobial cationic peptide; aurein 1.2 peptide; maculatin-1.1 protein, Litoria; phosphatidylcholine; chemistry; computer simulation; conformation; lipid bilayer; metabolism; molecular dynamics; molecular model; Amphibian Proteins; Antimicrobial Cationic Peptides; Computer Simulation; Lipid Bilayers; Models, Molecular; Molecular Conformation; Molecular Dynamics Simulation; Phosphatidylcholines
Año:2017
Volumen:22
Número:10
DOI: http://dx.doi.org/10.3390/molecules22101775
Título revista:Molecules
Título revista abreviado:Molecules
ISSN:14203049
CODEN:MOLEF
CAS:phosphatidylcholine, 55128-59-1, 8002-43-5; 1-palmitoyl-2-oleoylphosphatidylcholine; Amphibian Proteins; Antimicrobial Cationic Peptides; aurein 1.2 peptide; Lipid Bilayers; maculatin-1.1 protein, Litoria; Phosphatidylcholines
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14203049_v22_n10_p_Balatti

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Citas:

---------- APA ----------
Balatti, G.E., Ambroggio, E.E., Fidelio, G.D., Martini, M.F. & Pickholz, M. (2017) . Differential interaction of antimicrobial peptides with lipid structures studied by coarse-grained molecular dynamics simulations. Molecules, 22(10).
http://dx.doi.org/10.3390/molecules22101775
---------- CHICAGO ----------
Balatti, G.E., Ambroggio, E.E., Fidelio, G.D., Martini, M.F., Pickholz, M. "Differential interaction of antimicrobial peptides with lipid structures studied by coarse-grained molecular dynamics simulations" . Molecules 22, no. 10 (2017).
http://dx.doi.org/10.3390/molecules22101775
---------- MLA ----------
Balatti, G.E., Ambroggio, E.E., Fidelio, G.D., Martini, M.F., Pickholz, M. "Differential interaction of antimicrobial peptides with lipid structures studied by coarse-grained molecular dynamics simulations" . Molecules, vol. 22, no. 10, 2017.
http://dx.doi.org/10.3390/molecules22101775
---------- VANCOUVER ----------
Balatti, G.E., Ambroggio, E.E., Fidelio, G.D., Martini, M.F., Pickholz, M. Differential interaction of antimicrobial peptides with lipid structures studied by coarse-grained molecular dynamics simulations. Molecules. 2017;22(10).
http://dx.doi.org/10.3390/molecules22101775