Computational Docking of Uric Acid and Allopurinol Derivatives That Can Bind to Xanthine Oxidase
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This project is to seek a uric acid and allopurinol derivative compound that will be able to bind XOD with high affinity, which could possibly be used as an inhibitor against the XOD activity. A computer was used to design several compounds and employed the program Autodock Vina to perform dockings of those compounds to see if they can bind XOD. The uric acid structure contains a six-membered and a five-membered rings fused together with three carbonyl groups on the periphery. The allopurinol structure also contains the two membered rings as uric acid but instead only has a single carbonyl group attached to it. We sequentially replaced each peripheral carbonyl group by a sulfur atom (a less polar atom), follow by an aldehyde, a fluorine and carboxylic acid groups (more polar groups) to obtain different derivatives of uric acid. Oxygen atoms and fluorine atoms were also added to allopurinol on the peripheries. The results showed that the most polar groups, carboxylic acid and fluorine should have a higher affinity than the other groups. After the analysis of data and results we concluded that for the uric acid derivative the carboxylic#8’ and the allopurinol derivative fluorine#2’,6’ could be potential inhibitors for XOD.
Color poster with text, charts, images and formulas.