HRLCMS based metabolite profiling of antioxidant and hypoglycaemic properties of Daruharidra (Berberis aristata): an in vitro and molecular modelling approach

The Berberidaceae family member Daruharidra has been utilized for the treatment of a variety of ailments. Although the presence of flavonoids, glucosides, phenols, and other compounds has been suggested to be responsible for the medicinal effects of this plant, the molecular components of this plant have not yet been investigated. This investigation tries to evaluate the anti-diabetic properties of the ethanolic extract of this plant. The presence of the alpha-glucosidase inhibitory effect and antioxidant potential in the extracts of Daruharidra (Berberis aristata) was assessed by in vitro assays, including enzyme kinetics studies, assay of % glucose uptake by yeast cells, and superoxide dismutase activity. The results revealed that the extracts enhance the absorption of glucose through the plasma membrane of yeast cells. According to enzyme kinetics, the ethanolic extract had an IC50 value of 17.138 mg ml(-1). The type of inhibition as concluded from the double reciprocal plot was found to be competitive. HRLCMS screening of the ethanolic extract was employed to identify leads present in the plant extract and upon analysis major hits were alkaloids in nature. These hits were shortlisted and taken forward for in silico assessment. Docking of the alpha-glucosidase enzyme with HRLCMS hits revealed pirenzepine, platyphylline, dihydroartemisinin, berbamine, and desmethylnefopam against acarbose having excellent binding energies of -9.40, -7.73, -8.11, -7.65, -7.74 and -4.76, respectively. A molecular dynamics simulation was performed for 100 ns.