Extraction, Chemical Characterization, and Evaluation of the Antidiabetic Potential of Aquilaria malaccensi Root Extracts: An In Vitro and Molecular Docking Study

Abstract

The present study aims to investigate the phytochemical composition of ethanolic and methanolic root extracts of Aquilaria malaccensis through extraction, isolation, and characterization of bioactive compounds. Aquilaria malaccensis is a medicinally significant plant renowned for its traditional therapeutic applications. The major isolated constituents were identified as flavonoid-related compounds. The ethanol and methanol root extracts and isolated compounds like MAME-02 and EAME-01 were evaluated for their in vitro antidiabetic activity. At 500 µg/mL, EAME-01 showed the highest inhibitory activity (98.6%), followed by acarbose (96.3%) and MAME-02 (82.34%). The ethanol extract (65.45%) was more active than the methanol extract (52.38%). The structures of the bioactive phytoconstituents were confirmed by spectroscopy analysis. Finally, the molecular docking studies were caried out using AutoDock Vina with the insulin receptor (IR, PDB ID: 1IR3) of isolated compound EAME-01 and EAME-02 and revealed favorable binding energies of −10.89 and −11.87 kcal/mol, respectively. EAME-01 exhibited the strongest binding, supported by hydrogen bonding, hydrophobic interactions, and metal coordination. MAME-02 formed four hydrogen bonds and additional stabilizing interactions with key amino acid residues and magnesium ions, suggesting potential insulin receptor-binding activity.