Oligomer Dynamics of LL-37 Truncated Fragments Probed by α-Hemolysin Pore and Molecular Simulations

Chang Liu, Anja Henning-Knechtel, Nicklas Österlund, Jinming Wu, Guangshun Wang, Ruth Astrid Olivia Gräslund, Serdal Kirmizialtin, Jinghui Luo

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Oligomerization of antimicrobial peptides (AMPs) is critical in their effects on pathogens. LL-37 and its truncated fragments are widely investigated regarding their structures, antimicrobial activities, and application, such as developing new antibiotics. Due to the small size and weak intermolecular interactions of LL-37 fragments, it is still elusive to establish the relationship between oligomeric states and antimicrobial activities. Here, an α-hemolysin nanopore, mass spectrometry (MS), and molecular dynamic (MD) simulations are used to characterize the oligomeric states of two LL-37 fragments. Nanopore studies provide evidence of trapping events related to the oligomer formation and provide further details on their stabilities, which are confirmed by MS and MD simulations. Furthermore, simulation results reveal the molecular basis of oligomer dynamics and states of LL-37 fragments. This work provides unique insights into the relationship between the oligomer dynamics of AMPs and their antimicrobial activities at the single-molecule level. The study demonstrates how integrating methods allows deciphering single molecule level understanding from nanopore sensing approaches.

Original languageEnglish (US)
Article number2206232
JournalSmall
Volume19
Issue number37
DOIs
StatePublished - Sep 13 2023

Keywords

  • LL-37 fragments
  • dynamics
  • nanopores
  • oligomers

ASJC Scopus subject areas

  • Biotechnology
  • General Chemistry
  • Biomaterials
  • General Materials Science
  • Engineering (miscellaneous)

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