A novel approach for identification of possible GSK-3β inhibitors using computational virtual screening analysis of drugs

GSK-3 has a prominent role in glucose uptake and was investigated using more specific, ATP-competitive GSK-3 inhibitors. This multifunctional kinase apart from the ability to phosphorylate glycogen synthase and regulate glucose metabolism was subsequently found to be a critical component in numerous cellular functions including regulation of different cell signalling, cell division, differentiation, proliferation and growth as well as apoptosis. In this work, we report molecular docking analysis of 2035 approved drugs from DrugBank database based on their potential to bind against type-2 diabetes protein target, GSK-3β. Molecular docking analysis revealed several new classes of drugs reported to exhibit inhibitory properties against GSK-3β. Out of 13 best drugs resulted from the analysis, top three (Venetoclax, Cobicistat and Atorvastatin) were selected based on consensus scoring using six scoring schemes such as MolDock score of Molegro, mcule, Pose&Rank, MTiAutoDock, DockThor and DSX respectively.