In silico investigation of the anti-diabetic potential of garden egg compounds on alpha-glucosidase

Abstract

Diabetes mellitus is a chronic metabolic disorder affecting millions of people worldwide. In 2019, diabetes was the direct cause of 1.5 million deaths according to WHO. Alpha glucosidase is an intestinal enzyme that aids digestion of dietary carbohydrates and starches to produce glucose for intestinal absorption, which in turn leads to the increase in blood glucose levels. Hence, this study was aimed at investigating, through in silico approach, the possible inhibitory potential of Solanum aethiopicum natural product, solasodine, on alpha glucosidase through binding in the enzyme’s active site. Thus, blocking its hydrolytic potential of cleaving oligosaccharides to absorbable monosaccharides. Following a preliminary screening of 149 ligands from PubChem database, seven (7) ligands were selected and their physiochemical and absorption, distribution, metabolism, elimination and toxicity (ADMET) properties were checked using Swiss institute bioinformatics webserver. Further molecular docking studies carried out revealed that Solasodine and Notoryne were the most potent inhibitors of alpha glucosidase with binding affinities of -10.05 kcal/mol and -7.50 kcal/mol, respectively. The findings of this study are believed to serve as a baseline information for further wet lab investigations by pharmaceutical organizations toward the development of new drugs for combating the endemicity of diabetes in this region of the globe.