Supplementary Data S2: Molecular docking ligand files and molecular dynamics trajectories of iNOS systems

This dataset supports the manuscript “Decoding iNOS Inhibition: A Computational Voyage of Tavaborole Toward Restoring Endothelial Homeostasis in Venous Leg Ulcers”, submitted to the journal Pharmaceuticals (MDPI). The dataset includes molecular docking ligand files and molecular dynamics (MD) simulation trajectories for inducible nitric oxide synthase (iNOS) in multiple functional states, including the apo form (iNOS-APO), substrate-bound complex (iNOS-ARG), tavaborole-bound complex (iNOS-TAV), and standard inhibitor-bound complex (iNOS-STD). These data support the computational analyses of iNOS inhibition and endothelial homeostasis restoration in venous leg ulcers described in the manuscript.