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

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 liga...

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Bibliographic Details
Published in:Natural product research 2024-10, p.1-13
Main Authors: Sabir, Muhammad Burhan, Ashraf, Aqeela, Saif, Rashid, Saeed, Malaika, Zafar, Muhammad Osama
Format: Article
Language:English
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Summary: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.
ISSN:1478-6419
1478-6427
1478-6427
DOI:10.1080/14786419.2024.2411716