LC-HRMS Identification and NOX2-Targeted Molecular Docking of Antioxidant Metabolites From Antigonon leptopus Root...

The present study investigates the phytochemical composition, antioxidant potential, and preliminary in silico interactions of the methanolic root extract of Antigonon leptopus. Qualitative phytochemical screening suggested the presence of alkaloids, flavonoids, phenolics, tannins, saponins, and terpenoids. The extract exhibited moderate free radical scavenging activity in the DPPH assay, with an IC₅₀ value of 142.45 ± 3.05 µg/mL, compared with ascorbic acid (IC₅₀ = 18.09 ± 0.51 µg/mL). Statistical analysis using Student's t-test indicated a significant difference between the extract and standard (p < 0.001). In addition, the extract exhibited a ferric reducing antioxidant power (FRAP) of 278.12 ± 0.65 µM Fe^{2 +}/g dry extract and contained appreciable levels of total phenolics (394.50 ± 3.77 mg GAE/g dry extract) and total flavonoids (55.33 ± 1.16 mg QE/g dry extract), suggesting that polyphenolic constituents contribute to the observed antioxidant activity. Molecular docking was conducted as an exploratory approach to predict potential interactions of selected phytochemicals with NADPH oxidase 2 (NOX2), but these results are considered preliminary and require further experimental validation. Overall, the findings suggest that A. leptopus roots contain bioactive secondary metabolites with moderate antioxidant activity, warranting further in-depth biological and mechanistic studies.