Research Data for: Integrative In Silico and Experimental Analysis Repurposes Drugs as Quorum Sensing Inhibitors to Inhibit Biofilm Formation
Description
This dataset comprises experimental and computational data evaluating repurposed drugs as quorum-sensing inhibitors and antibiofilm agents. It includes molecular docking scores, induced-fit docking results, molecular dynamics (MD) simulation trajectories, and in silico ADMET profiling data, provided in both raw and analyzed formats.
Files
Steps to reproduce
Molecular Docking • Use Schrödinger’s Glide XP to dock ligands to: o LasR receptor (PDB: 2UV0) for P. aeruginosa o Sortase A (PDB: 1T2W or modeled structure) for S. aureus • Prepare ligands using LigPrep and proteins using Protein Preparation Wizard. • Evaluate binding modes and scores for top-ranked poses. Molecular Dynamics (MD) Simulations • Perform 100 ns MD simulations of top ligand–LasR complexes using Desmond (OPLS3e force field). • Simulate in explicit solvent (TIP3P water), NPT ensemble (300 K, 1 atm). • Analyze RMSD, protein–ligand hydrogen bonding, and complex stability using Simulation Event Analysis and RMS plots.