In silico evaluation of phytocompounds from Digitaria exilis aqueous grain extract as potential inhibitors of α-amylase in management of type-II diabetes mellitus

Abstract

Diabetes mellitus (DM) is a metabolic condition that arise from inhibition of key regulatory enzymes of carbohydrate digestion and presents with abnormally high glucose level. Targeting the active site of carbohydrate hydrolyzing enzymes: alpha (α) amylase by phytocompounds derived from medicinal plants, via in silico evaluation, is one strategy to manage the risk of Type II DM, hence the conduct of this study. Digitaria exilis aqueous grain extract (DEAGE) is a natural product that exhibits antidiabetic property. The probable inhibitory ability of phytocompounds from DEAGE against Type II DM was accessed via gas chromatography-mass spectroscopy (GC-MS), induced fit molecular docking as well as absorption, distribution, metabolism, excretion and toxicity (ADMET) analysis using standard protocol; Molecular Operating Environment (MOE) Software and admetSAR3 web server respectively. GCMS analysis detected thirty-nine phytocompounds. Molecular docking of the seven-top ranked phytocompounds with α-amylase revealed various binding interactions with Docosanoic acid, methyl ester which has a docking affinity of (-6.52363682) and a PubChem CID of (13584) showing the best match with the amino acids on the enzyme active site, when compared with glycerin (reference compound). Molecular docking also showed the amino acids (AA) involved in the binding interaction for each ligand, with Supraene having the highest number of AA. ADMET study of the docked ligands revealed that they are bioavailable, less-toxic, possess drug-likeness features and did not violate the Lipinski’s Rule of Five. Therefore, the findings from this study demonstrate that the phytocompounds derived from Digitaria exilis grains are potential candidates for the development of drugs for the management of type II diabetes mellitus.