Identifying Natural Therapeutics against Diabetes via Inhibition of Dipeptidyl Peptidase 4: Molecular Docking and MD Simulation Study

Abstract: Background: As per the International Diabetes Federation statistics 2019, about 463 million people aged between 20-79 years have diabetes, in which mortality of 1.6 individuals been recorded each year, especially developing and economically impoverished countries. Despite people’s equal access to basic facilities appropriate healthcare systems lifesaving drugs, it is desirable accelerate identification development natural drug candidates, prophylactically therapeutically promising against disease, thereby strengthening universal health coverage Sustainable Development Goals. Materials Methods: The research aims identify inhibitor molecules targeting dipeptidyl peptidase 4 using docking molecular dynamics simulation studies followed by metabolism biological activity prediction. Data set sixteen considered perform interaction AutoDock Tools. Results: Sitagliptin exhibited stronger binding (ΔG: -8.63 kcal/mol, Ki: 10.12 μM) with among their all-known inhibitors. Among compounds, apigenin, bromelain, cholecalciferol, isoimperatorin, luteolin, neohesperidin, oleanoic acid depicted excellent affinities target comparison sitagliptin as reflected ΔG (> -9 kcal/mol) values. top two ligands-neohesperidin -9.86 bromelain (-9.79 kcal/mol), known was selected for (MD) assess stabilities docked complexes. Conclusion: Post analysis MD study, CYP450 prediction spectrum favour antidiabetic potential bromelain. Key words: Diabetes, Dipeptidyl 4, Natural therapeutics, Molecular docking, simulation, goals.