Molecular Docking Output Structures: Polyherbal Bioactives Against DNA Gyrase B (copy from the JSON)

This dataset contains AutoDock Vina v1.2.3 docking output structures (PDBQT format) generated during the in silico investigation of the antibacterial polyherbal combination of Centella asiatica, Eclipta alba, and Phyllanthus amarus against priority bacterial pathogens. Three candidate bioactives (asiaticoside, wedelolactone, phyllanthin) and two reference inhibitors (ciprofloxacin, novobiocin) were docked against DNA gyrase B (GyrB) crystal structures from Staphylococcus aureus (PDB: 3G7E), Escherichia coli (PDB: 1EI1), and Bacillus subtilis (PDB: 1TQO). This dataset is associated with the manuscript: 'Integrated In Vitro and In Silico Investigation of Solvent-Dependent Antibacterial Activity and Mechanism of Action of a Polyherbal Combination of Centella asiatica, Eclipta alba, and Phyllanthus amarus Against Priority Pathogens: A Network Pharmacology, Molecular Docking, and ADMET Approach'.