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
G E BalattiM Pickholz

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 co...Continue Reading

References

Jan 1, 1972·Advances in Microbial Physiology·H Goldfine
Jun 1, 1981·Proceedings of the National Academy of Sciences of the United States of America·T P Hopp, K R Woods
Aug 1, 1995·Journal of Leukocyte Biology·E MartinR I Lehrer
Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Dec 11, 1999·Nucleic Acids Research·H M BermanP E Bourne
Aug 10, 2000·Biopolymers·A TossiA Giangaspero
Jan 30, 2002·FEMS Microbiology Letters·Robert E W Hancock, Annett Rozek
Feb 25, 2003·Chemistry and Physics of Lipids·Isabelle MarcotteFrances Separovic
Nov 24, 2004·International Journal of Antimicrobial Agents·K V R ReddyC Aranha
Feb 11, 2005·Nature Reviews. Microbiology·Kim A Brogden
Oct 8, 2005·Journal of Computational Chemistry·David Van Der SpoelHerman J C Berendsen
May 9, 2006·Biochimica Et Biophysica Acta·Igor Zelezetsky, Alessandro Tossi
Jul 19, 2006·Clinical Microbiology Reviews·Håvard JenssenRobert E W Hancock
Jan 11, 2007·The Journal of Chemical Physics·Giovanni BussiMichele Parrinello
Jun 16, 2007·The Journal of Physical Chemistry. B·Siewert J MarrinkAlex H de Vries
Dec 15, 2007·Biochimica Et Biophysica Acta·David W Hoskin, Ayyalusamy Ramamoorthy
Jul 22, 2008·Biophysical Journal·Peter J BondMark S P Sansom
Apr 21, 2010·Biochimica Et Biophysica Acta·Maja Mihajlovic, Themis Lazaridis
Jun 16, 2010·PLoS Computational Biology·Semen O YesylevskyySiewert J Marrink
Nov 13, 2010·Nucleic Acids Research·Robbie P JoostenGert Vriend
Sep 7, 2011·Biochimica Et Biophysica Acta·Carola I E von Deuster, Volker Knecht
Aug 22, 2012·Journal of Applied Microbiology·A A HugoP F Pérez
May 28, 2013·Chemical Society Reviews·Siewert J Marrink, D Peter Tieleman
Nov 16, 2013·Nature Chemical Biology·Ashley L HilchieRobert E W Hancock
Nov 30, 2013·Pharmaceuticals·Ali Adem Bahar, Dacheng Ren
Apr 30, 2014·Current Opinion in Solid State & Materials Science·Nathan W Schmidt, Gerard C L Wong
Jul 27, 2014·FEBS Letters·Lars Erik UggerhøjReinhard Wimmer
Aug 13, 2014·Trends in Immunology·Sarah C MansourRobert E W Hancock
Sep 12, 2014·Amino Acids·Esteban N LorenzónEduardo M Cilli
Nov 18, 2015·Scientific Reports·Mahdi ShahmiriAdam Mechler
Nov 18, 2015·Journal of Chemical Theory and Computation·Tsjerk A WassenaarSiewert J Marrink
Jan 8, 2013·Journal of Chemical Theory and Computation·Djurre H de JongSiewert J Marrink
Nov 26, 2015·Nucleic Acids Research·Guangshun WangZhe Wang
Sep 13, 2011·Journal of Chemical Theory and Computation·W F Drew Bennett, D Peter Tieleman

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Citations

Aug 1, 2020·Frontiers in Chemistry·Anton P Le BrunFrances Separovic
Jan 21, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Vasso ApostolopoulosIstvan Toth
Jan 26, 2020·Biochimica Et Biophysica Acta. Biomembranes·Marc-Antoine SaniFrances Separovic
Sep 9, 2020·The Journal of Physical Chemistry. B·E G KholinaP S Orekhov
Aug 21, 2020·Journal of Chemical Information and Modeling·Galo E BalattiMonica Pickholz

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