Molecular docking of ailanthone and its derivatives as inhibitors towards human pancreatic alpha-amylase for the treatment of diabetes mellitus / Seri Inarah Asmadi

Diabetes mellitus (DM) is a chronic metabolic disorder characterized by high blood glucose levels either due to insufficient insulin production or improper insulin action. Effective management of Type 2 diabetes includes inhibiting enzymes involved in carbohydrate digestion, particularly human pancreatic a-amylase (HPA). This study investigates the molecular docking interactions between HPA and four ligands— eurycomanone, eurycomalactone, ailanthone and longilactone. Molecular docking simulations were employed to analyze the binding affinity of these compounds, with the results suggesting that ailanthone exhibited the highest binding affinity, indicating its potential as a promising candidate for further development as an a-amylase inhibitor. These findings underscore the role of molecular docking in discovering natural compounds that could potentially contribute to the development of more effective treatments diabetes. The study highlights how computational tools can aid in understanding protein-ligand interactions and facilitate the identification of bioactive compounds for therapeutic purposes. The results provide valuable insights that nature's medicinal compounds for better management of Type 2 diabetes (T2DM).