Exploring the anti-diabetic potential of the Vigna sesquipedalis using in vitro, in vivo and computational models

Vigna sesquipedalis is traditionally used for the treatment of various disorders including diabetes but without scientific rational. Therefore, the current study was designed to evaluate its anti-diabetic potential. Antioxidant activity was assessed through DPPH and ABTS radical scavenging assays, while α-glucosidase and α-amylase inhibitory activities for anti-diabetic potential. Based on in vitro results, acute toxicity tests were performed, followed by in vivo studies using streptozotocin-induced diabetic model in mice. The ethyl acetate fraction exhibited the highest antioxidant potential, followed by crude extract. The methanolic crude extract showed the strongest in vitro antidiabetic activity. It was also found to be non-toxic up to 2000 mg/kg body weight. In vivo, the crude extract significantly (P < 0.05) improved body weight and displayed significant anti-diabetic effects. Further analysis of liver glycogen, serum insulin, glycosylated hemoglobin, and histopathology supported the extract overall performance. The virtual screening results showed highest binding energy of the Cyanidin-3-0-G (Cyanidin) with the amylase, Daucosterol with the GLP1, and Psoralidin with the Glucosidase. Similarly, MD simulation of the top hits was performed to investigate the dynamic stability and results showed that the ligand–protein system remains stable for during the simulation. The thermodynamic stability of the system was assessed by performing the binding free energy calculation using MM-PBSA/GBSA. The results of the binding free energy calculations showed favorable binding energies ligand–protein system. In short, the results illustrated potential as a pharmaceutical drug for insulin-dependent diabetes mellitus.