Chlorogenic acid as key xanthine oxidase inhibitor in TaoZhi: A spectrum-effect correlation strategy bridging chemical fingerprints to anti- hyperuricemia mechanisms.

Through phytochemical analysis, bioactivity screening, and computational validation, this study systematically investigated the inhibitory potential of bioactive compounds from peach branches (TZ) against xanthine oxidase (XOD). UHPLC-Q-TOF-MS/MS analysis identified 169 chemical constituents in TZ extracts, with flavonoids constituting the predominant fraction (46.15%, 78 compounds) among organic acids, phenolic acids, glycosides, and other components. Significant batch-to-batch variations in total flavonoid content were observed among 20 geographically distinct TZ samples. Based on chromatographic fingerprinting, the batches were classified into two categories (Class A/B) characterized by 19 common peaks. XOD inhibition assays demonstrated that Class B exhibited significantly stronger activity. Notably, batch S20 showed the most potent effect (IC50 = 12.99 μg/mL), which was comparable to that of allopurinol. Three chemometric models (GRA, BCA and OPLS-DA) were used to identify phenolic compounds via cross-validation: chlorogenic acid (F1) was identified as the key active ingredient responsible for inhibiting XOD. Molecular docking simulations revealed stable binding of chlorogenic acid with XOD key residues (Trp336, Arg426, Gln144) via hydrophobic interactions, hydrogen bonds, and salt bridges. In vitro validation confirmed its significant XOD inhibition (IC₅₀ = 11.99 μg/mL). These findings establish TZ as a promising source of natural XOD inhibitors for hyperuricemia management.