Comparative Analysis of Phytochemicals and Antioxidant Characterization Among Different Parts of : In Vitro and In Silico Investigation.

The study investigates the antioxidant properties of , focusing on identifying its antioxidant compounds and chemical constituents. We compare antioxidant activities across its root, stem, flower, and leaf and examine the inhibition of reactive oxygen species (ROS)-generating enzymes by the plant's phytocompounds. We conducted a comprehensive analysis that included proximate analysis, mineral content assessment, and in vitro antioxidant characterization of various plant parts-root, stem, flower, and leaf. The levels of bioactive phytochemicals in both ethanol and mixed-solvent extracts of were quantified using high-performance liquid chromatography with a diode array detector (HPLC-DAD). Additionally, we performed molecular docking studies to explore the interactions of quantified phytocompounds. HPLC-DAD analysis quantified catechin hydrate, catechol, (-) epicatechin, rutin hydrate, trans-cinnamic acid, quercetin, vanillic acid, kaempferol, and trans-ferulic acid in Despite the ethanol extract having higher total antioxidant properties and flavonoid content, the mixed-solvent extract exhibited higher EC for reducing power and lower IC for ABTS, 2,2-diphenyl-1-picrylhydrazyl (DPPH), and metal chelating activities. Molecular docking studies indicated that compounds such as catechin, rutin, epicatechin, quercetin, and kaempferol significantly inhibit the ROS-generating enzyme microsomal prostaglandin E synthase 1 (mPGES-1). The mixed-solvent extract had higher levels of catechin hydrate, rutin hydrate, trans-ferulic acid, and vanillic acid, whereas the ethanol extract contained more (-) epicatechin, catechol, kaempferol, quercetin, and trans-cinnamic acid. While the extracts displayed antioxidant activity, the phytoconstituents also inhibited ROS-generating mPGES-1. These results identify key compounds with potential for developing new chemotherapeutic agents against ROS.