comparative study of molecular docking with bioactive phytochemicals from volkameria inermis and butea monosperma against bacterial DNA Gyrase B

Comparative molecular docking identified V. inermis as the stronger-performing plant in the present six-compound screening study. Heptadecanoic acid (−8.5 kcal/mol) and 2,3-anhydro-D-mannosan (−7.4 kcal/mol) were the leading predicted binders against S. aureus DNA Gyrase B (PDB 3TTZ). These compounds may be considered preliminary lead candidates for further antibacterial investigation. Nevertheless, the findings remain computational and require experimental validation before any therapeutic conclusions are made.  

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