Integrative experimental and computational dataset for repurposed antibiofilm drug candidates targeting quorum...

This data article presents an integrated dataset combining experimental in vitro biofilm assays and in silico analyses for repurposed compounds tested as antibiofilm agents.

A library of 29 small-molecule compounds (including in-house synthesized analogs and pharmacologically active drugs) was screened for antibiofilm efficacy against Staphylococcus aureus using a 96-well microtiter crystal violet assay. The dataset includes quantitative measurements of biofilm inhibition at multiple concentrations, along with minimum inhibitory concentrations (MICs) against planktonic cultures of S. aureus, Escherichia coli, and Candida albicans. In parallel, computational data comprise molecular docking results of the active compounds with two biofilm-related protein targets (a quorum-sensing regulator and a biofilm-forming enzyme), 100 ns molecular dynamics simulation trajectories for selected compound-target complexes, and predicted ADMET properties (Absorption, Distribution, Metabolism, Excretion, Toxicity) of the lead compounds.

These data can be used to explore structure-activity relationships for antibiofilm activity, to validate new computational models of biofilm inhibition, or to inform further drug repurposing efforts. All raw data (biofilm assay measurements, MIC values, docking poses and scores, simulation files, and ADMET profiles) are provided to facilitate reuse and reproducibility. No conclusions or interpretive analysis are included, making this a purely descriptive report of the dataset.