Molecular Insight, Antioxidant, and Cytotoxicity Evaluation of Vitex Trifolia Leaves against EGFR L858R/T790M and Wild Type in Lung Carcinoma

This study investigates the chemical properties of Vitex trifolia and its antioxidant and anticancer effects against the non-small cell lung cancer (NSCLC). The chemical constituents of extract were analyzed using gas chromatography-mass spectrometry (GC-MS) and liquid chromatography-high resolution mass spectrometry (LC-HRMS). Antioxidant activity was evaluated in vitro, while cytotoxicity was determined with a WST-8 assay. Molecular docking simulations were performed with AutoDock Vina. GC-MS identified 144 compounds, and LC-HRMS revealed 26 flavonoids. Antioxidant capacity ranged from 5.39 ± 0.26 to 102.18 ± 0.18 mg ascorbic acid equivalent and 7.99 ± 0.79 to 113.11 ± 0.19 mg Trolox equivalent per g extract. The extract exhibited affinity for NSCLC with the EGFR L858R/T790M mutation, with an IC50 of 4.67 × 10−11 µg/mL compared to rociletinib (1.23 × 10−12 µg/mL). Docking studies indicated that artemetin, casticin, and vitexilactone may interact similarly to rociletinib. This study represents the first integrated chemical, biological, and in silico evaluation of V. trifolia leaf extract, which successfully identified flavonoids with dual antioxidant and anticancer activity against NSCLC. These findings suggest the potential clinical value of V. trifolia bioactive compounds as alternative therapeutic agents for NSCLC, particularly in EGFR mutant cases that are resistant to standard treatments.