Molecular Docking for Predicting Alternative Ligands to Inhibit Xanthine Oxidase for Treatment of Uric acid Crystal Formation (gout)
DOI:
https://doi.org/10.24203/wb04px34Keywords:
Molecular Docking, Uric acid crystal formation, GOUT, Febuxostat, Ulodesine, Allopurinol, Topiroxostat, Autodock4.2.6, Chimera 1.17.2, Autodock Vina, SwissADME, Chemsketch.Abstract
According to the world health organization (WHO), gout and hyperuricemia have been affecting over 41 million people worldwide, due to uric acid crystal accumulation in joints which causes severe pain and inflammation. Xanthine oxidase (XO) is the key enzyme in uric acid synthesis and a major therapeutic target. Although febuxostat effectively inhibits XO, its side effects and inconsistent efficacy necessitate safer alternatives. This study employed molecular docking using AutoDock 4.2.6, Chimera 1.17.2, and SwissADME to evaluate binding affinity and pharmacokinetic properties of potential ligands such as ulodesine, arhalofenate, and verinurad. Results revealed that ligands with lower binding energies and favorable pharmacokinetic profiles may serve as promising XO inhibitors. The findings highlight ulodesine and related compounds as potential safer and more effective alternatives to febuxostat for gout treatment.
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