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.

Harmaline and hispidin from Peganum harmala and Inonotus hispidus with binding affinity to Candida rugosa lipase: In silico and in vitro studies.

The inhibitory effect of phenolic compounds and alkaloids of Inonotus hispidus and Peganum harmala on Candida rugosa lipase was investigated, also, their antioxidant activities using DPPH, ABTS and phosphomolybdenum were studied in this paper. The phenolic extracts have shown a stronger antiradical activity than the alkaloids extracts. The enzymatic inhibition produced by these extracts is described here for the first time. The results have shown that the phenolic and the alkaloid extracts are good inhibitors of C. rugosa lipase. Thus, the inhibitor molecules (harmaline and hispidin) have been isolated from P. harmala and I. hispidus. Their structures were elucidated by (1)H NMR analysis. Molecular docking has been achieved using AutoDock Vina program to discuss the nature of interactions and the mechanism of inhibition. Therefore, these isolated molecules could be used in the treatment of candidiasis.