Isolation, characterization and in-silico molecular docking simulation of the bioactive compound that relates to the anti-diabetic activity of Lepidium Sativum L. (Brassicaceae)

Diabetes mellitus is a deteriorating chronic endocrine disorder that is characterized by elevated blood glucose levels that impact fats, protein and carbohydrate metabolism. This study was to determine the bioactive compound that is related to the anti-diabetic activity of Lepidium sativum and propose a mechanism of action for the activity. Using bioassay-guided fractionation, column chromatography, NMR, IR and In silico molecular docking, the bioactive principle was isolated, its chemical structure determined and its mechanism of action proposed. Results obtained from NMR and IR supported the proposed structure 2-methoxy-4-(2-propenyl) phenol (eugenol) to be the bioactive compound. Administration of 200 mg/kg eugenol from L. sativum to streptozotocin-induced diabetic rats showed a significant reduction in blood glucose levels. The modeling results showed that eugenol acted by binding to glucokinase and Protein Tyrosine Phosphatase 1B enzymes due to their high binding affinities.