Ligand-protein docking of phytochemicals in their plausible binding to alpha-amylase and alpha-glucosidase enzymes and ligand bioavailability
2025
Siba Shanak | Shahd Abu Naim | Beesan AlArdah | Najlaa Bassalat | Hilal Zaid
Diabetes mellitus is a chronic epidemic disease. Due to the imbalance of both glucose and insulin levels in the body, severe health problems develop, such as retinopathy, nephropathy, and others. The most prominent form of the disease is Type II diabetes, a consequence of insulin resistance. One direct way in alleviating the disease symptoms is by hindering the action of intestinal enzymes that breakdown the polysaccharides into simpler sugar forms that can be absorbed via the intestinal wall to the bloodstream. Two major intestinal enzymes are α-glucosidase and α-amylase. In this study, we elucidate the plausible action of phytochemicals (extracted from Abelmoschus esculentus, Orthosiphon stamineus, and Hypericum triqerdriftium) in binding to α-glucosidase and α-amylase in silico. Our work is based on docking protocols and ADME/Tox (Absorption, distribution, metabolism and elimination) properties for understanding the mechanisms of action of the protein-ligand binding, as well as the prediction of drug likeness and bioavailability. More than a few chemicals presented varying degrees of stable binding, seen in the equilibrium constant of binding as well as the free energy of binding, i.e., beta-sitosterol, gamma-tocopherol, phytol and stigmasterol, 11,14,17-eicosatrienoic acid. The results indicated that the above-mentioned phytochemicals extracted from Abelmoschus esculentus, Orthosiphon stamineus, and Hypericum triqerdriftium can be starting compounds for launching effective antidiabetic drugs.
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