In Vitro Xanthine Oxidase Inhibition, DNA Protection, Anti-Inflammatory, Antioxidant Activity, Phytochemical Analysis, and In Silico Studies of Punica Granatum Peels and Flowers

Abstract

This study investigated the antioxidant, anti-inflammatory activities, xanthine oxidase (XO) inhibition, DNA protective effects, and phytochemical contents of ethanol (E) and methanol (M) extracts of Punica granatum (pomegranate, PG). It also aimed to determine the inhibitory properties of epigallocatechin against the XO enzyme theoretically through molecular docking, molecular dynamics (MD), and MM-PBSA analyses, and to explore the pharmacokinetic properties of this component. PGFE showed the highest DPPH center dot activity, while PGFM exhibited the highest FRAP activity. PGPM demonstrated a higher inhibitory effect on XO than the drug itself and showed greater anti-inflammatory activity than diclofenac sodium. The DNA protection activity for PGPE was calculated to be 88.86%. A 100 ns MD simulation was conducted on the protein-ligand interaction complex. In addition, the binding energy was found to be -24.51 kcal/mol in MM/PBSA analysis. Therefore, the bioactive components of PGP and PGF were responsible for their antioxidant, XO-inhibiting, DNA-protecting, and anti-inflammatory effects.