Unveiling the Pharmacological Potential of Anisosciadium orientale: An Integrative Analysis of Cytotoxicity, Molecular Docking, and Apoptotic Pathways

Cancer remains the foremost cause of death globally and presents a major obstacle to increasing life expectancy. The identification of natural anticancer agents is therefore a key research priority. Essential oils (EOs), widely used in traditional medicine, possess diverse biological activities that warrant systematic investigation. Anisosciadium orientale is traditionally regarded as a safe, edible herb; however, its therapeutic potential has not been extensively explored. In this study, the chemical profile of the EO obtained from the aerial parts of A. orientale was characterized using GC–MS analysis. Antioxidant activity was evaluated through hydrogen peroxide and ABTS radical-scavenging assays, whereas anticancer effects and underlying mechanisms were evaluated in multiple cancer cell lines using MTT cytotoxicity assays, flow cytometry, and molecular docking studies. Sixty constituents were identified in the EO, with myristicin and its isomer among the major components. The EO exhibited notable antioxidant and anticancer activities, demonstrating cytotoxicity against lung carcinoma A549 cells with an IC50 of 84.8 µg/mL and inducing significant apoptosis accompanied by G2/M cell-cycle arrest. Treatment with the EO markedly boosted levels of caspase-3, p53, Bax, and the Bax/Bcl-2 ratio, while downregulating Bcl-2 expression. Molecular docking revealed strong binding affinities of major constituents—particularly myristicin and its isomer—toward the EGFR kinase active site, suggesting a high degree of complementarity with the EGFR kinase domain. Collectively, this study represents the first comprehensive study integrating chemical profiling, in vitro cytotoxicity, mechanistic assays, and molecular docking for A. orientale. These findings position A. orientale EO as a promising scaffold for the development of natural anticancer interventions, providing a foundation for future preclinical exploration.