Molecular dynamics and density functional studies on the metabolic selectivity of antipsychotic thioridazine by cytochrome P450 2D6: Connection with crystallographic and metabolic results
Keywords: Activation energy (Ea); Binding orientation; Compound I (Cpd I); Crystallographic structure; Cytochrome P450 2D6 (CYP2D6); Density functional theory (DFT); Mesoridazine; Molecular dynamics (MD); Sites of metabolism (SOM); Sulforidazine; Thioridazine (THD)