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

Abstract

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