Ligand modelling of phytocompounds for cell wall synthesis enzyme in .

Aquaculture faces challenges from , causing Motile Aeromonas Septicaemia, particularly affecting (Rohu) in Pakistan. This study explores potential herbal antibacterials targeting , molecular docking of (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 . 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 , further in-vivo experiments are necessary to validate these inhibitory properties.