Chemical Composition and Biological Activities of Illicium viridiflorum Leaf Essential Oil: Experimental and Molecular Docking Studies.

This study aimed to investigate the antioxidant, antidiabetic, and anti-inflammatory activities of essential oil from Illicium viridiflorum leaves (IVLE) using both in vitro and in silico methods. IVLE was extracted by hydrodistillation, and its phytocomposition was evaluated by using GC-MS. IVLE was found to contain 57 components, primarily monoterpenes (67.21%) and sesquiterpenes (30.03%) with β-linalool, α-pinene, 1,8-cineole, β-(E)-ocimene, α-limonene, β-(E)-caryophyllene, and β-elemene as predominant components. Pharmacologically, IVLE exhibited moderate antioxidant activity, as demonstrated by its ability to neutralize DPPH radicals (IC50 = 158.16 ± 1.82 µg/mL). IVLE displayed a substantial NO inhibition with an IC50 value of 47.50 ± 1.35 µg/mL. Additionally, IVLE also showed significant α-glucosidase inhibitory activity (IC50 = 166.59 ± 1.44 µg/mL). Molecular docking studies revealed favorable binding profiles between 57 compositions and the active sites of the iNOS (3E7G), IL-1β (8C3U), and α-glucosidase (5NN8) targets, with binding energies ranging from -5.2 to -7.1 kcal/mol, from -4.6 to -6.9 kcal/mol, and from -4.8 to -7.0 kcal/mol, respectively. These results demonstrate that IVLE contains natural phytocompositions with antioxidant, anti-inflammatory, and α-glucosidase inhibitory capacities. The current work helps expand knowledge of the phytochemical components and bioactivities of IVLE, emphasizing its potential as a natural source with antioxidant, anti-inflammatory, and anti-α-glucosidase properties.