Reactivity indexes of antioxidant molecules from Psorospermum febrifugum

Abstract

Density functional theory (DFT) analysis was carried out to explore the antioxidant properties of some flavonoids and fatty acids previously isolated from Psorospermum febrifugum spach. The geometry optimization of the chemical structures was done following the B3LYP method and 6-311+G (d, p) basis set. DFT methods are fast and reliable theoretical models used for evaluating the reactivity and electronic properties of chemical compounds. Reactivity indexes such as the ionization potential energy (IP), chemical hardness (η), electrophilicity index (w), chemical potential (μ), electron acceptor index (ԝ+), and electron donor index (ԝ-) which are indispensable tools for explaining chemical reactivity and stability of molecules were evaluated. The results for the energy gap showed a decreasing trend in the studied compounds in the order Stearic acid>palmitic acid>Xanthone>Flavan with the values 6.458>6.013>4.236>3.042, indicating that flavan is the most reactive of the studied antioxidants while Stearic acid is the least reactive and by interpretation, the fatty acids, Stearic acid and palmitic acids are better antioxidants than the flavonoids.