Ligustrum sinense Lour.: Essential Oil Compositions, Biological Activities, and In Silico Studies—A First Record

The current study first describes the gas chromatography–mass spectrometry (GC–MS) chemical analysis of essential oils from Ligustrum sinense (the family Oleaceae). Linalool (5.0%), cis ‐phytol (5.1%), methyl salicylate (5.4%), and germacrene B (7.9%) dominated in the twig essential oil. Methyl salicylate (5.5%), linalool (7.4%), and germacrene B (14.2%) were the major compounds in the leaf essential oil, whereas cis ‐phytol (5.8%), linalool (6.9%), and germacrene B (17.2%) were characteristic compounds in the flower essential oil. L. sinense essential oils (IC 50 208.09–245.39 µg/mL) are comparable to the standard acarbose (IC 50 241.76 µg/mL) in α‐glucosidase inhibitory activity. The leaf essential oil (IC 50 4.51 µg/mL) is much better than the standard ascorbic acid (IC 50 13.64 µg/mL) in DPPH radical scavenging. The studied essential oils also exhibited xanthine oxidase inhibitory, anti‐inflammatory, protein tyrosine phosphatase 1B inhibitory, and antimicrobial activities. Molecular docking targeting human aldose reductase (PDB ID: 3WY1) revealed strong binding affinities with the major compounds. Germacrene B showed the highest affinity (−6.637 kcal/mol), followed by cis ‐phytol (−5.729 kcal/mol), forming stable hydrophobic interactions within the enzyme's active site. Toxicity predictions indicated that germacrene B, cis ‐phytol, and linalool are relatively safe (toxicity class 5).