The Ability to Inhibit Α-Amylase And Α-Glucosidase by Aromatic Compounds in Cinnamomi Ramulus Extract: An in-Silico Investigation
Abstract
This study investigates the potential inhibitory effects of 13 aromatic compounds found in ramulus cinnamomi extract against α-amylase (AA) and α-glucosidase (AG) enzymes, which play crucial roles in carbohydrate metabolism and are important therapeutic targets for type 2 diabetes management. Through molecular docking simulations, pharmacokinetic analysis, and toxicity assessments, we compared these compounds with established inhibitors including acarbose, voglibose, and miglitol. The molecular docking results revealed that benzyl benzoate demonstrated superior binding energies (-6.819 kcal/mol for AA and -6.897 kcal/mol for AG) compared to other tested compounds and showed comparable or better interaction profiles than the reference drugs. Detailed analysis of protein-ligand interactions showed that while reference drugs primarily formed hydrogen bonds, the aromatic compounds exhibited predominantly hydrophobic interactions, suggesting a distinct mechanism of inhibition. Pharmacokinetic studies indicated favorable drug-like properties for most compounds, particularly benzyl benzoate, with high gastrointestinal absorption and blood-brain barrier permeability. Although the investigated compounds showed higher acute toxicity than reference drugs, their LD50 values remained within acceptable ranges for therapeutic development. These findings suggest that aromatic compounds from ramulus cinnamomi, especially benzyl benzoate, represent promising candidates for developing new type…
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