Acronychia pedunculata Essential Oils from Vietnam: Chemical Constituents, Enzymatic Inhibitory Activities and Molecular Docking Study

Objective/Background: Acronychia pedunculata is commonly found in mountainous regions across Vietnam. The species has been widely used in traditional medicine to treat various ailments. Methods: The essential oils (EOs) of A. pedunculata roots, leaves, and flowers were extracted by hydrodistillation process and their chemical compositions were determined by gas chromatography-mass spectrometry (GC/MS). Besides, the EOs were assayed for in vitro α-amylase and tyrosinase inhibitory activities. In silico molecular docking simulations on the major components of the EOs were conducted. Results: The EOs from A. pedunculata roots and leaves consisted of 41 compounds (97.6 and 95.1%, respectively) while the flower EO comprised 37 compounds (98.7%). α-Pinene was found to be the most abundant component in the root and flower EOs, with the percentages of 63.9% and 52.6%, respectively. (E)-β-Caryophyllene was detected at the highest level (22.8%) in the leaf EO. The root EO had the most potent anti-α-amylase and antityrosinase activities, with IC 50 values of 53.73 ± 1.94 and 815.53 ± 3.24 μg/mL, respectively. Its inhibitory activity against α-amylase was stronger than that of acarbose (88.80 ± 1.87 μg/mL). In molecular docking results, limonene was the potential compound in the EOs with the best binding affinity against tyrosinase. Moreover, the evaluation of potential interactions between the main components of the EOs and the selected proteins was elucidated. Conclusions: The findings unveiled that the EOs of A. pedunculata possessed α-amylase and tyrosinase inhibitory effects and potential applications in nutraceutical and cosmeceutical industries.