INSILICO DESIGN AND MOLECULAR DOCKING STUDIES OF NOVEL PYRIDINE DERIVATIVES AS XANTHINE OXIDASE INHIBITORS
Shiny George*, Mohammed Shafeek V, Lisana P.V, Anagha Baiju T, Babu G
ABSTRACT
Molecular docking is one of the best data-based screening methodology of virtual screening for ligand which
minimized the works cost by filtering and also helps to predicted the toxicity study for designing the formulation
or synthesis of New Chemical Entity in now a day of pharmaceutical research developments. The heterocyclic
compounds are widely distributed in nature and they were found to posses various physiological activities.
Pyridine and related fused heterocycles are of interest as potential bioactive molecules. The present work has
focused on incorporation of pyridine and tetrazole and evaluate its xanthine oxidase inhibition. A new series of
pyridyl tetrazole derivatives were designed as xanthine oxidase inhibitors based on docking studies and oral
bioavailability scores based on Lipinski’s rule evaluation. Insilico molecular docking was carried out using
ArgusLab. To identify potential anti-gout agent lead compounds among compounds 5a1-5o2, docking calculations
were performed into the 3D structure of the catalytic site of xanthine oxidase enzyme (pdb code: 1FIQ). Docking
score of the novel compounds showed good fit against XO when compared with standard inhibitor salicylic acid.
Keywords: Pyridine, tetrazole, docking, xanthine oxidase.
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