Virtual Screening and in Vitro Evaluation to Identify a Potential Xanthine Oxidase Inhibitor Isolated from Vietnamese Uvaria cordata

Abstract

Xanthine oxidase (XO) is a potential target for gout disease experiments on animals and humans. Using a molecular docking technique to search for anti-XO compounds from Vietnamese medicinal plants, we discovered that numerous compounds from Uvaria cordata (Dunal) Alston (Annonaceae family) showed this activity. Among these, cordauvarin A exhibited the strongest binding affinity (−8.8 kcal/mol) to XO through a binding interaction with 5 amino acids (eg Gln-1194, Ala-1079, Ser-1080, Met-1038, and Arg-912) of XO protein. Lipinski's rule of five was used to predict the druglikeness of this compound. To confirm the inhibitory activity, an in vitro assay was performed, and the results demonstrated that cordauvarin A significantly inhibited XO, with an IC50 of 124.5 ± 10.12 μM. This study reveals that cordauvarin A is a possible natural therapeutic agent for gout treatment and that this genus should be explored more extensively. However, further investigations are necessary to develop possible natural therapeutic medicines for clinical usage.