Molecular Dynamics Simulation Data for Drug–Target Complexes (NRF1–DPN, CXADR–Bosentan, COQ7–C75): Raw Trajectories, Topologies, and Initial/Final Structures

This dataset contains complete raw molecular dynamics (MD) simulation data. Simulation systems: three protein–ligand complexes with repeated simulations (5 independent replicates): NRF1 in complex with dipropionitrile (DPN) — 1 replicate CXADR in complex with bosentan — 2 replicates COQ7 in complex with C75 — 2 replicates Each 100 ns simulation was performed using GROMACS 2025, with the AMBER14SB force field for proteins and GAFF2 for ligands, solvated with TIP3P water models under periodic boundary conditions. Na⁺ and Cl⁻ counterions were added to reach a final ionic concentration of 0.15 M.