An in silico Molecular Docking and ADME Analysis of Naturally Derived Biomolecules against Xanthine Oxidase: A Novel Lead for Antihyperuricemia Treatment

Abstract

Xanthine oxidase (XO) is the significant target enzyme for treating hyperuricemia, gout, and other related illnesses. These clinical problems can be alleviated to some extent by inhibiting the function of xanthine oxidase. Molecules derived from nature can play a key role in this. This study used naturally derived compounds with anticancer action to investigate the binding affinity with XO. Naturally derived molecules retrieved from NPACT (Naturally occurring Plant-based Anticancerous Compound-Activity-Target) database. Molecular docking studies and ADME (Absorption, Distribution, Metabolism, and Excretion) were analyzed. The result of molecular docking studies showed that the selected naturally derived molecules have a better binding affinity with XOthan the standard drug allopurinol. Furthermore, all the selected molecules satisfy the ADME descriptors and have no violation of Lipinski's rule of five. Based on these findings, 18 compounds were chosen for further research. This research will aid in the search for new xanthine oxidase (XO) inhibitor alternatives. Detailed successful in vitro and in vivo studies are needed to propose new drug molecules for treating hyperuricemia and its associated diseases.