In Silico Study of Luteolin and Eriodictyol as Xanthine Oxidase Inhibitors: An Integrated Approach Using Virtual Screening, DFT, Molecular Docking, MD Simulations, and ADMET Analysis
Abstract
Xanthine oxidase (XO), a key enzyme in uric acid production, is a recognized therapeutic target for hyperuricemia. This study focused on an integrated in silico approach to find XO inhibitors from the selected natural compounds. Initially, eriodictyol and luteolin were identified as potential ligands based on their binding scores in virtual screening. Quantum mechanical calculations, including HOMO–LUMO energy gaps (eriodictyol: 4.62 eV and luteolin: 4.14 eV), electronic spectra, molecular electrostatic potential, Mulliken atomic charges, and density of states, suggested both the ligands have favorable electronic characteristics for interaction with the target macromolecule. Molecular docking calculations with XO demonstrated that luteolin exhibited a more favorable binding energy (−8.24 kcal/mol) compared to eriodictyol (‐8.04 kcal/mol), the reference drug allopurinol (‐5.94 kcal/mol), and XO substrate xanthine (‐5.79 kcal/mol). Further, the MM‐PBSA calculation also supported the stronger binding efficacy of luteolin (‐20.8 kcal/mol) compared to eriodictyol (−13.5 kcal/mol). Molecular dynamics simulations of both ligands with XO showed enhanced stability as supported by RMSD, RMSF, Rg, and SASA results. ADMET predictions recommended favorable pharmacokinetic and toxicity profiles for both the ligands. This computational study identifies eriodictyol and luteolin as promising XO inhibitors, with luteolin being more effective candidate.
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