title: Molecular modeling-based antioxidant arylidene barbiturates as urease inhibitors.
abstract: 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.
authors.affiliation: H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan. khalid.khan@iccs.edu
authors.forename: Khalid Mohammed
authors.initials: KM
authors.lastname: Khan
authors.forename: Muhammad
authors.initials: M
authors.lastname: Ali
authors.forename: Abdul
authors.initials: A
authors.lastname: Wadood
authors.lastname: Zaheer-ul-Haq
authors.forename: Momin
authors.initials: M
authors.lastname: Khan
authors.forename: Muhammad Arif
authors.initials: MA
authors.lastname: Lodhi
authors.forename: Shahnaz
authors.initials: S
authors.lastname: Perveen
authors.forename: Muhammad Iqbal
authors.initials: MI
authors.lastname: Choudhary
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Voelter
mesh_terms: D000818:Animals; D000900:Anti-Bacterial Agents / Q000737:chemistry / Q000494:pharmacology; D000975:Antioxidants / Q000737:chemistry* / Q000494:pharmacology; D001156:Artemia / Q000187:drug effects; D001407:Bacillus / Q000201:enzymology*; D001463:Barbiturates / Q000737:chemistry* / Q000494:pharmacology; D001681:Biological Assay; D003198:Computer Simulation; D057075:Enzyme Assays; D007814:Larva / Q000187:drug effects; D007928:Lethal Dose 50; D008958:Models, Molecular; D018384:Oxidative Stress; D011485:Protein Binding; D013329:Structure-Activity Relationship; D014510:Urease / Q000037:antagonists & inhibitors* / Q000737:chemistry*
chemical_list: D000900:Anti-Bacterial Agents; D000975:Antioxidants; D001463:Barbiturates; D014510:Urease