Characterization of Possible α-Glucosidase Inhibitors from Extract Using LC-MS and In Silico Molecular Docking.

The current study accentuates the significance of performing the multiplex approach of LC-HRESIMS, biological activity, and docking studies in drug discovery, taking into consideration a review of the literature. In this regard, the investigation of antioxidant and cytotoxic activities of collected from the Egyptian desert revealed a significant antioxidant capacity using DPPH with IC = 656.9 µg/mL and a moderate cytotoxicity against HepG2, MCF7, and CACO2, with IC values of 53.3, 48.3, and 55.8 µg/mL, respectively. The evaluation of total phenolic and flavonoid contents resulted in 32.8 mg GAE/g calculated as gallic acid equivalent and 5.6 mg RE/g calculated as rutin equivalent, respectively. Chemical profiling of extract, using LC-HRESIMS analysis, revealed the presence of 15 metabolites, among which eleven compounds were detected for the first time in this species. Interestingly, in vitro testing of the antidiabetic activity of the alcoholic extract noted an α-glucosidase enzyme inhibitory activity (IC = 559.4 µg/mL) better than that of the standard Acarbose (IC = 799.9 µg/mL), in addition to a moderate inhibition of the α-amylase enzyme (IC = 0.77 µg/mL) compared to Acarbose (IC = 0.21 µg/mL). α-Glucosidase inhibition was also virtualized by binding interactions through the molecular docking study, presenting a high binding activity of six flavonoid glycosides, as well as the diterpenoid compound graecumoside A and the alkaloid fenugreekine. Taken together, the conglomeration of LC-HRESIMS, antidiabetic activity, and molecular docking studies shed light on as a promising antidiabetic herb.