Dataset: Repurposing Chlorhexidine as a Potential Anti-Virulence Agent in Pseudomonas aeruginosa [Molecular Docking Raw Data and Analysis]

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Raw computational outputs and analysis supporting the molecular docking results reported in "Repurposing Chlorhexidine as a Potential Anti-Virulence Agent in P. aeruginosa: A Molecular Docking Study Targeting Quorum Sensing Regulators and Biofilm-Associated Proteins" (under revision, International Journal of Molecular Medicine, manuscript A-10-2719-2).Chlorhexidine, levofloxacin, and ceftriaxone were docked against six P. aeruginosa proteins (LasI, LasR, PslG, PelA, PelB, RhlR; PDB IDs 1RO5, 2UV0, 5BXA, 5TCB, 5WFT, 8DQ0) using fpocket 4.0 for binding-pocket detection and smina (AutoDock Vina 1.1.2 base) for docking, at the manuscript's stated parameters (exhaustiveness = 8, 5 poses per ligand-target pair). Ligands were built in 3D with RDKit from the SMILES given in the manuscript. Docking sites for LasR and RhlR were independently verified against reported/published key binding-site residues before docking (see Pocket_Verification sheet), including a correction to the RhlR site after the originally reported residues were found to belong to a co-crystallized partner protein (PqsE) rather than RhlR itself.This dataset includes: per-pose binding affinities for all 18 ligand-target combinations; a 3-random-seed robustness check for the two corrected targets; residue-level contact analysis (4.0 Å cutoff) for every complex; a full methodology README; and a number-by-number comparison against the manuscript's reported values, with methodological deviations and caveats documented explicitly. Provided in response to peer-review request for underlying data supporting transparency and independent verification of the reported docking results.

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