Molecular docking of several flavonoid compounds in parijoto fruit (Medinilla speciosa) as antidiabetes mellitus type 2 on the α-glucosidase enzyme

Abstract

Diabetes mellitus (DM) is a metabolic disease with increasing prevalence and serious complications in various organs of the body. Diabetes management requires a comprehensive therapeutic approach, including the development of antidiabetic agents that inhibit key enzymes of glucose metabolism. The α-glucosidase enzyme plays a crucial role in carbohydrate digestion and is a potential target for diabetes therapy. This study analyzed the potential of flavonoid compounds from parijoto fruit (Medinilla speciosa B1) as α-glucosidase inhibitor ligands through molecular docking. In addition to using AutoDock Tools 1.5.7^® and BIOVIA Discovery Studio 2021^® for visualization and analysis of the interaction of test compounds with the target enzyme α-glucosidase (3TOP), oral bioavailability evaluation was performed using Lipinski's Rule of Five. This method defines five predictive parameters for oral absorption. Compounds that meet at least four criteria are predicted to have good oral bioavailability. Molecular docking results show the best free binding energy of the robinetin-α-glucosidase complex is -7.67 kcal/mol with a Ki of 2.37 μM, forming stable hydrogen bonds with amino acid residues. Robinetin in parijoto is predicted to have potential as an antidiabetic type 2 although not better than the native ligand α-glucosidase.