Exploring Blood Cancer Natural Drugs for Diabetes Mellitus Treatment: Insights From 3D‐QSAR, Molecular Docking, MM–GBSA, and NMA‐Based Simulation

Diabetes mellitus is an endocrine and metabolic disorder characterized by insulin deficiency, leading to chronic hyperglycemia and disturbances in fat, carbohydrate, and protein metabolism. In recent studies, blood cancer drugs were repurposed to treat diabetes mellitus, saving time and money. Our findings showed that both the atom‐based and field‐based 3D‐QSAR models were statistically sound and were therefore eminently useful in screening 47 blood cancer–derived compounds. Mocetinostat and Dioscin, with positive MM–GBSA binding energies and constant, showed the highest docking affinity to diabetes‐related targets (6UEL and 6R51), with positive MM–GBSA binding energies and stable MD/NMA dynamics. ADMET profiling also established that they were acceptable from a pharmacokinetic perspective. These results indicate that Mocetinostat and Dioscin are potential repurposed drugs for diabetes, with positive MM–GBSA binding energies and constant, test‐related treatment.