DFT and molecular docking studies of 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius (Smith, Bruce)

This work isolated 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius and structurally elucidated with the aid of 1 and 2D-NMR, FTIR and ESI-MS techniques. The antioxidant potential of the compound against various radicals was investigated and substantiated through molecular docking study, quantum chemical predictions and DFT optimizations. Furthermore, the antioxidant mechanism was confirmed by vibrational analysis and frontier orbital calculations. The molecular docking studies of the isolated compound was compared with the standard antioxidants (BHT and DTT ligands) against the peroxiredoxin (prxs)-5 receptor, and the result revealed the high binding mode of 10-hydroxylstrictosamide. The results of theoretical data validated the experimental results. Calculated HOMO/LUMO gaps show low excitation energy for 10-hydroxystrictosamide and justified its excellent antioxidant potential. The results of the molecular docking study provided valuable insights to rationalize the action and predict the binding modes of 10-hydroxystrictosamide. [Display omitted] •10-hydroxylstrictosamide was isolated from the leaf extract of Sarcocephallus latifolius.•Characterization was done using 1H &13C NMR, FTIR, and [ESI-MS] mass spectrometric techniques.•Antioxidant evaluation of the isolated compound against DPPH, ABTS and hydrogen peroxide radicals was investigated.•Theoretical studies employed DFT and molecular docking.•A good correlation was obtained between the experimental and theoretical data.