GC–MS Analysis, In Vitro Biological Evaluation, and In Silico Studies of Different Fractions of <i>Cann Flaccida</i>

ABSTRACT Canna flaccida Salisb. belongs to the genus Canna and plays a significant medicinal role because of its therapeutic effects. This study aimed to evaluate the biological and phytochemical functions of C. flaccida Salisb. via total polyphenol content determination, followed by GC–MS analysis and determination of the antioxidant via various assays. Phytochemical analysis revealed significant levels of TPC in butanol fraction (56.857 ± 1.428 mg G.A Eq./g D.E ± S.D). The significant TFC (35.2 ± 4.666 mg Q. Eq./g D.E ± S.D) and TTC (84.25 ± 2.5 mg T.A Eq./g D.E ± S.D) values were observed in the ethyl acetate fraction of C. flaccida Salisb. The antioxidant capacity of hydro‐alcoholic extract was 45 ± 0.56 mg A.A Eq./g D.E ± S.D according to the DPPH assay, 50 ± 0.78 mg A.A Eq./g D.E ± S.D according to the ABTS assay, and 200 ± 0.85 mg A.A Eq./g D.E ± S.D according to the FRAP assay. GC–MS analysis of hydroalcoholic extracts revealed 50 compounds, including major classes such as phenols, monoterpenes, diterpenes, triterpenes, and flavonoids. Molecular docking revealed maximum binding affinity for α‐amyrone (−15.8 kcal/mole) against α‐amylase, whereas β‐amyrin shows maximum docking score against urease (−8.2 kcal/mole), and tyrosinase (−8.8 kcal/mole). MD simulation studies of these two compounds with enzyme proteins showed that they formed stable complexes with the target protein, with no evidence of dissociation or significant destabilization during the simulation timeframe. β‐amyrin appears to adopt the most stable binding mode, as reflected by the extremely low ligand RMSD and minimal fluctuations after equilibration. These findings demonstrate the therapeutic potential as a natural antioxidant agent, laying the groundwork for future research into its role in drug development and clinical applications.