ArticleACS omega2026
Electronic-Structure Determinants of Flavonoid Inhibition at the Molybdenum Cofactor of Xanthine Oxidase: A QM/MM Study.
Article in ACS omega, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Flavonoid-mediated inhibition of xanthine oxidase (XO) is well established at the empirical level; however, while molecular docking, MD, and MM-PBSA/MM-GBSA methods have been widely applied, the quantum-mechanical origin of the structure-activity relationship at the molybdenum cofactor (MoCo) remains unresolved. Hybrid QM/MM calculations (B3LYP/def2-SVP) on five dietary flavonoids bound to the MoCo active site of bovine XO (50 snapshots total) revealed that all five exhibit net charge redistribution at the MoCo interface, with the magnitude varying nearly 9-fold. The charge-redistribution descriptor |CT
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