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Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
Abstract
Short cationic lipopeptides are amphiphilic molecules that exhibit antimicrobial activity mainly against Grampositives. These compounds bind to bacterial membranes and disrupt their integrity. Here we examine the structure-activity relation (SAR) of lysine-based lipopeptides, with a prospect to rationally design more active compounds. The presented study aims to explain how antimicrobial activity of lipopeptides is affected by the charge of lipopeptide headgroup and the length of lipopeptide acyl chain. The obtained SAR models suggest that the lipophilicity of short synthetic cationic lipopeptides is the major factor that determines their antimicrobial activities. In order to link the differences in antimicrobial activity to the mechanism of action of lipopeptides containing one and two hydrophobic chains, we additionally performed molecular dynamic (MD) simulations. By using combined coarse-grained and all-atom simulations we also show that these compounds neither affect the organization of the membrane lipids nor aggregate to form separate phases. These results, along with the onset of antimicrobial activity of lipopeptides well below the critical micelle concentration (CMC), indicate that lipopeptides do not act in a simple detergent-like manner.
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Authors (8)
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Katarzyna Greber
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Joanna Zielińska
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Krzesimir Ciura
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Joanna Nowakowska
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Tomasz Bączek
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- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
no. 1861,
pages 93 - 99,
ISSN: 0005-2736 - Language:
- English
- Publication year:
- 2019
- Bibliographic description:
- Greber K., Zielińska J., Nierzwicki Ł., Ciura K., Kawczak P., Nowakowska J., Bączek T., Sawicki W.: Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation// BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES. -Vol. 1861, (2019), s.93-99
- DOI:
- Digital Object Identifier (open in new tab) 10.1016/j.bbamem.2018.08.013
- Verified by:
- Gdańsk University of Technology
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