Lanthanide (III) complexes of bis-coumarins as strong inhibitors of bovine xanthine oxidase - molecular docking and SAR studies

The gout disease is spreading worldwide and its drug target is the human xanthine oxidase. Through this work, we investigated the inhibitory effect of the ten lanthanide(III) complexes of biologically active bis-coumarins on xanthine oxidase. We achieved molecular docking studies using GOLD software to study the formed interactions in the enzyme-inhibitor complex. The results confirm the inhibitory effect of the lanthanide complexes showing the best Nd(III) complex with IC50 of 12.91 nM. The docking results confirm this inhibition. We saved nearly the same interactions between the two inhibitors allopurinol and the Nd(III) complex according to the docking results. No further studies have been found in this context. The ADMET analysis show that the three complexes are nontoxic. Communicated by Ramaswamy H. Sarma.