Chemical finger-printing, antioxidant activity and in silico validation of phytometabolites of Octhochloa compressa.

ABSTRACT: This study focused on evaluating the antioxidant properties of Octhochloa compressa, a Cholistani medicinal plant and to explore the interaction of its active phytochemical constituents with the biological macromolecule NADPH oxidase (PDB ID: 2CDU). Six different non-polar to polar solvent extracts were evaluated for their antioxidant activity using DPPH and FRAP assays. The key metabolites were then subjected to molecular docking against NADPH oxidase, density functional theory (DFT) and molecular dynamics (MD) simulations to validate the ligand-protein stability and conformational dynamics. The methanol extract revealed significantly highest scavenging potential (IC₅₀ = 110 ± 2.34 µg/mL) in DPPH assay and displayed the greatest amount of total phenolic (97.34 ± 3.34 mg GAE/g)

SUBMITTER: Aslam J 

PROVIDER: S-EPMC12639017 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature