| Autor: |
Sabir MB; College of Engineering, Environment and Science, Coventry University, Coventry, UK., Ashraf A; Department of Biology, Lahore Garrison University, Lahore, Pakistan., Saif R; Department of Biotechnology, Qarshi University, Lahore, Pakistan., Saeed M; Department of Biology, Lahore Garrison University, Lahore, Pakistan., Zafar MO; Decode Genomics, Punjab University Employees Housing Scheme, Lahore, Pakistan. |
| Abstrakt: |
Aquaculture faces challenges from Aeromonas hydrophila , causing Motile Aeromonas Septicaemia, particularly affecting Labeo rohita (Rohu) in Pakistan. This study explores potential herbal antibacterials targeting A. hydrophila , molecular docking of Trachyspermum ammi (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 T. ammi . 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 A. hydrophila , further in-vivo experiments are necessary to validate these inhibitory properties. |
