Molecular modeling-based antioxidant arylidene barbiturates as urease inhibitors

Previously we have reported arylidene barbiturates 1–18 as a novel class of antioxidants; however, their urease inhibitory potential has not yet been explored. In this communication, molecular docking studies were used to predict the potential ligands from compounds 1–18 which culminated in the identification of certain new urease inhibitors. Ligands were screened in vitro for their urease inhibitory potential. Compound 1, as deduced from modeling studies, was found to be the most active urease inhibitor (13.0 ± 1.2 μM), when compared with the standard thiourea (IC50 = 21.1 ± 0.3 μM). All of the compounds were found to be nontoxic to Artemia salina in brine shrimp lethality bioassay.

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• Molecular docking-assisted for identification of potential ligands.
• Synthesis, urease inhibitory activity and toxicity of barbituric acid 1–18.
• Compound 1 was found to be the most active urease inhibitor as deduced from modeling studies.
• A relationship between antioxidant activity and urease inhibition.