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In Silico Study of the Early Stages of Aggregation of β-Sheet Forming Antimicrobial Peptide GL13K.
- Source :
-
Chembiochem : a European journal of chemical biology [Chembiochem] 2024 Jun 03; Vol. 25 (11), pp. e202400088. Date of Electronic Publication: 2024 May 16. - Publication Year :
- 2024
-
Abstract
- Antimicrobial peptides (AMPs) are of growing interest as potential candidates that may offer more resilience against antimicrobial resistance than traditional antibiotic agents. In this article, we perform the first in silico study of the synthetic ß sheet-forming AMP GL13K. Through atomistic simulations of single and multi-peptide systems under different conditions, we are able to shine a light on the short timescales of early aggregation. We find that isolated peptide conformations are primarily dictated by sequence rather than charge, whereas changing charge has a significant impact on the conformational free energy landscape of multi-peptide systems. We demonstrate that the loss of charge-charge repulsion is a sufficient minimal model for experimentally observed aggregation. Overall, our work explores the molecular biophysical underpinnings of the first stages of aggregation of a unique AMP, laying necessary groundwork for its further development as an antibiotic candidate.<br /> (© 2024 The Authors. ChemBioChem published by Wiley-VCH GmbH.)
- Subjects :
- Protein Conformation, beta-Strand
Molecular Dynamics Simulation
Antimicrobial Cationic Peptides chemistry
Antimicrobial Cationic Peptides pharmacology
Protein Aggregates drug effects
Anti-Bacterial Agents pharmacology
Anti-Bacterial Agents chemistry
Anti-Bacterial Agents chemical synthesis
Thermodynamics
Amino Acid Sequence
Antimicrobial Peptides chemistry
Antimicrobial Peptides pharmacology
Antimicrobial Peptides chemical synthesis
Subjects
Details
- Language :
- English
- ISSN :
- 1439-7633
- Volume :
- 25
- Issue :
- 11
- Database :
- MEDLINE
- Journal :
- Chembiochem : a European journal of chemical biology
- Publication Type :
- Academic Journal
- Accession number :
- 38572930
- Full Text :
- https://doi.org/10.1002/cbic.202400088