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Abstract:

In the present work we investigated the differential interactions of the antimicrobial peptides (AMPs) aurein 1.2 and maculatin 1.1 with a bilayer composed of a mixture of the lipids 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1′-rac-glycerol) (POPG) and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine (POPE). We carried out molecular dynamics (MD) simulations using a coarse-grained approach within the MARTINI force field. The POPE/POPG mixture was used as a simple model of a bacterial (prokaryotic cell) membrane. The results were compared with our previous findings for structures of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), a representative lipid of mammalian cells. We started the simulations of the peptide–lipid system from two different initial conditions: peptides in water and peptides inside the hydrophobic core of the membrane, employing a pre-assembled lipid bilayer in both cases. Our results show similarities and differences regarding the molecular behavior of the peptides in POPE/POPG in comparison to their behavior in a POPC membrane. For instance, aurein 1.2 molecules can adopt similar pore-like structures on both POPG/POPE and POPC membranes, but the peptides are found deeper in the hydrophobic core in the former. Maculatin 1.1 molecules, in turn, achieve very similar structures in both kinds of bilayers: they have a strong tendency to form clusters and induce curvature. Therefore, the results of this study provide insight into the mechanisms of action of these two peptides in membrane leakage, which allows organisms to protect themselves against potentially harmful bacteria. [Figure not available: see fulltext.]. © 2018, Springer-Verlag GmbH Germany, part of Springer Nature.

Registro:

Documento: Artículo
Título:A coarse-grained approach to studying the interactions of the antimicrobial peptides aurein 1.2 and maculatin 1.1 with POPG/POPE lipid mixtures
Autor:Balatti, G.E.; Martini, M.F.; Pickholz, M.
Filiación:Facultad de Ciencias Exactas y Naturales, Departamento de Física, Universidad de Buenos Aires, Buenos Aires, Argentina
CONICET-Universidad de Buenos Aires, IFIBA, Buenos Aires, C1428BFA, Argentina
Facultad de Farmacia y Bioquímica, Departamento de Farmacología, Universidad de Buenos Aires, Buenos Aires, Argentina
CONICET-Universidad de Buenos Aires, IQUIMEFA, Buenos Aires, C1113AA, Argentina
Palabras clave:Antimicrobial peptides; Aurein; Coarse-grained; Maculatin; Molecular dynamics; 1 palmitoyl 2 oleoyl sn glycero 3 phospho (1' rac glycerol); 1 palmitoyl 2 oleoyl sn glycero 3 phosphoethanolamine; 2 oleoyl 1 palmitoylphosphatidylcholine; aurein 1.2; lipid; maculatin 1.1; polypeptide antibiotic agent; unclassified drug; water; 1-palmitoyl-2-oleoylglycero-3-phosphoglycerol; 1-palmitoyl-2-oleoylphosphatidylcholine; 1-palmitoyl-2-oleoylphosphatidylethanolamine; amphibian protein; antiinfective agent; antimicrobial cationic peptide; aurein 1.2 peptide; maculatin-1.1 protein, Litoria; phosphatidylcholine; phosphatidylethanolamine; phosphatidylglycerol; protein binding; Article; bacterial membrane; drug mixture; lipid bilayer; molecular dynamics; priority journal; prokaryotic cell; protein lipid interaction; alpha helix; amino acid sequence; animal; Anura; binding site; chemical phenomena; chemistry; isolation and purification; lipid bilayer; metabolism; protein domain; Amino Acid Sequence; Amphibian Proteins; Animals; Anti-Bacterial Agents; Antimicrobial Cationic Peptides; Anura; Binding Sites; Hydrophobic and Hydrophilic Interactions; Lipid Bilayers; Molecular Dynamics Simulation; Phosphatidylcholines; Phosphatidylethanolamines; Phosphatidylglycerols; Protein Binding; Protein Conformation, alpha-Helical; Protein Interaction Domains and Motifs
Año:2018
Volumen:24
Número:8
DOI: http://dx.doi.org/10.1007/s00894-018-3747-z
Título revista:Journal of Molecular Modeling
Título revista abreviado:J. Mol. Model.
ISSN:16102940
CODEN:JMMOF
CAS:2 oleoyl 1 palmitoylphosphatidylcholine, 6753-55-5; lipid, 66455-18-3; water, 7732-18-5; phosphatidylcholine, 55128-59-1, 8002-43-5; phosphatidylethanolamine, 1405-71-6; 1-palmitoyl-2-oleoylglycero-3-phosphoglycerol; 1-palmitoyl-2-oleoylphosphatidylcholine; 1-palmitoyl-2-oleoylphosphatidylethanolamine; Amphibian Proteins; Anti-Bacterial Agents; Antimicrobial Cationic Peptides; aurein 1.2 peptide; Lipid Bilayers; maculatin-1.1 protein, Litoria; Phosphatidylcholines; Phosphatidylethanolamines; Phosphatidylglycerols
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_16102940_v24_n8_p_Balatti

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Citas:

---------- APA ----------
Balatti, G.E., Martini, M.F. & Pickholz, M. (2018) . A coarse-grained approach to studying the interactions of the antimicrobial peptides aurein 1.2 and maculatin 1.1 with POPG/POPE lipid mixtures. Journal of Molecular Modeling, 24(8).
http://dx.doi.org/10.1007/s00894-018-3747-z
---------- CHICAGO ----------
Balatti, G.E., Martini, M.F., Pickholz, M. "A coarse-grained approach to studying the interactions of the antimicrobial peptides aurein 1.2 and maculatin 1.1 with POPG/POPE lipid mixtures" . Journal of Molecular Modeling 24, no. 8 (2018).
http://dx.doi.org/10.1007/s00894-018-3747-z
---------- MLA ----------
Balatti, G.E., Martini, M.F., Pickholz, M. "A coarse-grained approach to studying the interactions of the antimicrobial peptides aurein 1.2 and maculatin 1.1 with POPG/POPE lipid mixtures" . Journal of Molecular Modeling, vol. 24, no. 8, 2018.
http://dx.doi.org/10.1007/s00894-018-3747-z
---------- VANCOUVER ----------
Balatti, G.E., Martini, M.F., Pickholz, M. A coarse-grained approach to studying the interactions of the antimicrobial peptides aurein 1.2 and maculatin 1.1 with POPG/POPE lipid mixtures. J. Mol. Model. 2018;24(8).
http://dx.doi.org/10.1007/s00894-018-3747-z