Virtual Screening and In Vitro Evaluation of Natural Product Inhibitors of Xanthine Oxidase for Potential Gout Management
Abstract
Abstract Gout and hyperuricemia impose a significant global health burden, and the limitations of current xanthine oxidase (XO) inhibitors, including hypersensitivity reactions, and renal complications, demand safer alternatives. This study integrated virtual screening with in vitro validation to identify natural product XO inhibitors across phytochemical classes sourced from the PhytoHub database. Molecular docking (Glide XP) and MM-GBSA calculations identified flavonoids (Quercetin 7-O-sulfate, Epicatechin-7-sulfate) and phenolic acids (Digallic acid) as top candidates, surpassing allopurinol and quercetin in docking scores. In vitro assays confirmed digallic acid as the most potent compound (IC₅₀ = 10.68 ± 0.31 µM), followed by morin (20.48 ± 0.06 µM), oxyresveratrol (39.6 ± 0.11 µM), and scopolin (342.22 ± 1.07 µM). ADME and toxicity profiling revealed oxyresveratrol as having the most favorable pharmacokinetic profile, while digallic acid showed limited oral bioavailability despite strong binding affinity. These findings establish digallic acid and morin as compelling scaffolds for anti-hyperuricemic drug development.
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Evidence Hub reads this as a preprint, done in cell cultures (in vitro) and computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
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