In vitro and in silico antioxydant activity, toxicity prediction, and molecular docking study of 3- and 3,3'-nitrophenylferrocene and their reduced amines

The antioxidant activity of 3-nitrophenylferrocene (3NPF) and 3,3'-nitrophenylferrocene (3,3'NPF) their reduced amines was measured using superoxide anion radical (). Binding parameters such as binding free energies constants were also calculated. sign values suggest respectively the spontaneity a strong interaction between all studied compounds. Molecular docking study showed that 3NPF is most inreactive compound against glutathione reductase enzyme having lowest scores -16.96 kJ/mol. two forms predected to be non-toxic are not inhibitors CYP450 2C19, 2D6 isoenzymes which suggests decrease in plasma concentrations rapid elimination route.