Reproducibility Dataset: Docking and Molecular Dynamics Study of Naphthoquinones from Kigelia pinnata Reveals Differential FabI Binding in Staphylococcus aureus

This repository contains the docking and molecular dynamics simulation files supporting the manuscript: "Docking and Molecular Dynamics Study of Naphthoquinones from Kigelia pinnata Reveals Differential FabI Binding in Staphylococcus aureus." The repository includes: • Docking input structures• Prepared docking files• Docking poses and logs• Redocking validation files• Molecular dynamics setup files• Ligand parameterization files• Analysis data used to generate manuscript figures Raw molecular dynamics trajectories are not included.