In silico modulation of Diabetes melitus through bioactive compounds
Abstract
A major global health concern, age-related diabetes, mostly type 2 diabetes mellitus (T2DM), is typified by decreased glucose metabolism and insulin resistance. The translocation of glucose transporter 4 (GLUT4) to the plasma membrane in response to insulin signalling is a crucial mechanism in glucose management; T2DM impairs this process. The ability of natural bioactive chemicals to alter biological pathways with fewer adverse effects than synthesised medications has drawn attention to them. In order to determine which bioactive substances have the highest binding affinity to improve glucose uptake, this study investigates the interaction between GLUT4 and 20 bioactive substances with documented anti-diabetic and antioxidant qualities. PyRx and AutoDock Vina were used for molecular docking and the target protein was GLUT4. Among the compounds examined are curcumin, quercetin, berberine, resveratrol and metformin (used as a control). The evaluation of binding affinities was done using free energy (kcal/mol). Among the tested compounds, cinnamon polyphenols demonstrated the strongest binding affinity (-9.3 kcal/mol), indicating a robust potential to enhance GLUT4 activity. Other promising agents included resveratrol, genistein, and sulforaphane. These results suggest that natural compounds, especially cinnamon polyphenols, may offer effective alternatives for improving glucose uptake in insulin-resistant cells. These results demonstrate the potential of natural substances in…
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