Ligand modelling of <i>Trachyspermum ammi</i> phytocompounds for <i>Aeromonas hydrophila</i> cell wall synthesis enzyme in <i>Labeo rohita</i>

Aquaculture faces challenges from <i>Aeromonas hydrophila</i>, causing Motile Aeromonas Septicaemia, particularly affecting <i>Labeo rohita</i> (Rohu) in Pakistan. This study explores potential herbal antibacterials targeting <i>A. hydrophila</i>, molecular docking of <i>Trachyspermum ammi</i> (ajwain) phytocompounds against pathogen. The cell wall synthesis ligase, D-alanine–D-alanine ligase (PDB ID 6ll9) was processed in BIOVIA Discovery Studio and docked with 13 antibacterial phytocompounds found after QSAR analysis of <i>T. ammi</i>. Binding energies were calculated using PyRx to assess complex stability. ADME-TOX assessment for selected phytocompounds and parameterisation in CHARMM-GUI were performed. Docking the two best ligands with highest binding energies and ADME-TOX compliance, we found carvacrol and limonene formed most stable protein-ligand complexes, with raw and processed protein. Our findings suggest these herbal compounds can inhibit D-alanine–D-alanine ligase. These in-silico results support the potential of ‘ajwain’ in managing <i>A. hydrophila</i>, further in-vivo experiments are necessary to validate these inhibitory properties.