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March 21, 2026Molecular Plant Pathology2 citationsOpen Access

Protein Language Model‐Driven Optimisation of Antimicrobial Peptide Pth‐Ca1 Against Pectobacterium brasiliense Using ESMFold ‐Predicted Structures and the ESM ‐3 Model

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LSLinhui SongGZGe ZhangMHMengying Hua

Key Points

  • The study aims to optimise antimicrobial peptides using AI-based protein language models to improve their antibacterial properties.
  • Utilised ESM-3 and ESMFold for peptide design and analysis.
  • Generated multiple analogs of Pth-Ca1 with altered physicochemical properties.
  • Conducted minimum inhibitory concentration (MIC) tests against bacterial pathogens.
  • Performed reverse transcription-quantitative PCR to assess gene expression changes.
  • Conducted in planta assays to evaluate efficacy and cytotoxicity.
  • Design_1867 showed the strongest activity against Escherichia coli and P. brasiliense with a MIC of 31.25 μg/mL.
  • Design_1867 was effective in binding bacterial DNA and inducing membrane pore formation.
  • Key genes related to membrane integrity and biofilm formation were downregulated according to PCR analyses.
  • In planta assays confirmed the peptide's effectiveness and low toxicity.

Abstract

ABSTRACT The emergence of antimicrobial resistance (AMR) poses a significant threat to global health and food security. Antimicrobial peptides (AMPs), particularly those characterised by α‐helical structures, represent a promising alternative due to their broad‐spectrum activity and unique mechanisms of action. Pectobacterium brasiliense is a destructive bacterial pathogen affecting solanaceous crops but effective control measures remain insufficient. This study aims to optimise pseudothionin AMPs using AI‐based protein language models, ESM‐3 and ESMFold, to enhance their antibacterial efficacy. Using ESM‐3, we generated multiple analogs of Pth‐Ca1 with increased net charge, hydrophobicity and helical ratio. Among these, Design₁867 exhibited the strongest antibacterial activity against both Escherichia coli and P. brasiliense, with minimum inhibitory concentration (MIC) values of 31. 25 μg/mL. Design₁867 was found to bind bacterial DNA and induce pore formation in bacterial membranes through a barrel‐stave mechanism, similar to the reference peptide alamethicin. Reverse transcription‐quantitative PCR analyses revealed the downregulation of key genes associated with membrane integrity and biofilm formation. In planta assays confirmed its efficacy and low cytotoxicity. This study demonstrates the successful application of ESM‐3 and ESMFold for the rational design of highly effective AMPs. Design₁867 exhibits potent antimicrobial activity against P. brasiliense with minimal toxicity, underscoring the potential of AI‐driven AMP optimisation for sustainable agricultural disease management.

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Cite This Study

Song et al. (2026) studied this question.

synapsesocial.com/papers/69be35606e48c4981c673903https://doi.org/10.1111/mpp.70250
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