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In silico and 3D QSAR Studies of Natural Based Derivatives as Xanthine oxidase Inhibitors


Neelam Malik, Priyanka Dhiman and Anurag Khatkar*  


Background: A large number of disorders and their symptoms emerge from deficiency or overproduction of specific metabolites has drawn the attention for discovery of new therapeutic agents for the treatment of disorders. Various approaches such as computational drug design have provided the new methodology for the selection and evaluation of target protein and the lead compound mechanistically. For instance, the overproduction of xanthine oxidase causes the accumulation of uric acid which can prompted gout.

Objective: In the present study we critically discussed the various techniques such as 3-D QSAR and molecular docking for study of the natural based xanthine oxidase inhibitors with their mechanistic insight in to the interaction of xanthine oxidase and various natural leads.

Conclusion: The computational studies of deferent natural compounds were discussed as a result the flavonoids, anthraquinones, xanthones shown the remarkable inhibitory potential for xanthine oxidase inhibition moreover the flavonoids such as hesperidin and rutin were found as promising candidate for further exploration.


In silico docking, Xanthine oxidase, Natural derivatives, Flavonoids


Faculty, Department of Pharmaceutical sciences, M.D. University Rohtak, Faculty, Department of Pharmaceutical sciences, M.D. University Rohtak, Laboratory for Preservation Technology and Enzyme Inhibition Studies, Department of Pharmaceutical Sciences, M.D. University, Rohtak, Haryana

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