Quantum chemical analysis and biochemical evaluation of the inhibitory activity of puerarin on CYP1B1 enzyme

Abstract The inhibitory activity of puerarin on the CYP1B1 enzyme was evaluated by the 7-ethoxyresorufin O-dealkylation method. At the same time, the density functional theory algorithm, molecular docking, and molecular dynamics simulations were used to verify the stability of the puerarin–CYP1B1 complex. It has been found that puerarin is a potent uncompetitive inhibitor of CYP1B1 (IC50: 1.06 ± 0.15 μM).