/We evaluated whether ligand docking predicted by the simulations affects POR function by performing in vitro functional assays on human POR proteoliposomes using cytochrome c (Cyt c) as an electron acceptor. All three ligands displayed a strong effect on the capacity of POR to reduce Cyt c. Rifampicin caused an activity decrease to 14±3% of control, defined as POR activity without drug in otherwise identical conditions. Dhurrin caused a decrease to 48±5% of control, while cyclophosphamide appeared to cause an increase to 149±31% of control.