Diabetes mellitus is one of the most prevalent diseases found in all parts of the world. It is a complex heterogeneous group of metabolic disorders including hyperglycemia and is associated with imbalances in carbohydrate, protein, and lipid metabolism. The management of diabetes mellitus is considered a global problem. In current allopathic therapy, oral hypoglycaemic agents and insulin are used to control diabetic conditions. Traditional herbal drugs with multiple phytoconstituents and properties have been used as medicines for the treatment of a wide range of diabetes. Herbal medicines have been intrinsically safe, due to their natural occurrence, efficacy, and fewer side effects. The active molecules present in different phytoconstituents of herbal medicines act by different mechanisms to reduce the amount of glucose level in the blood. The functional efficiency of these active molecules largely depends on their physicochemical properties. In the present study, the physicochemical properties of important plant active molecules are analyzed and assessed which have antidiabetic potential and are particularly involved in regeneration of pancreatic β-cells.