Bacillibactin, a Potential Bacillus-Based Antibacterial Non-Ribosomal Peptide: In Silico Studies for Targeting Common...

Area of Science:

• Aquaculture and microbial resistance research.

Background:

• Antibiotic use in aquaculture drives resistance.
• Probiotics, particularly from the Bacillus genus, offer a promising alternative.
• Bacillus species produce non-ribosomal peptides (NRPs) with antimicrobial properties, but their mechanisms are often unclear.

Purpose of the Study:

• To investigate the in silico inhibition of bacterial targets by Bacillus-derived NRPs.
• To explore potential antibacterial mechanisms of bacillibactin using computational methods.

Main Methods:

• In silico molecular docking to assess binding affinities of NRPs with bacterial protein targets.
• Molecular dynamics simulations for selected high-affinity complexes.
• In vitro antagonism assays to validate computational findings.

Main Results:

• Bacillibactin showed strong binding affinity for bacterial targets: glutamine synthetase, dihydrofolate reductase, and proaerolysin.
• In silico analyses revealed potential inhibition mechanisms for bacillibactin against these targets.
• In vitro assays confirmed inhibitory activity of bacillibactin-producing Bacillus velezensis against Pseudomonas aeruginosa and Aeromonas veronii.

Conclusions:

• Bacillibactin exhibits potential as an antibacterial agent through inhibition of key bacterial enzymes.
• Computational approaches are valuable for elucidating antimicrobial mechanisms of NRPs.
• Bacillus probiotics and their compounds represent a viable strategy to combat antibiotic resistance in aquaculture.