H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
J Mol Graph Model. 2011 Sep;30:153-6. doi: 10.1016/j.jmgm.2011.07.001. Epub 2011 Jul 7.
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.
先前我们曾报道过芳基乙烯基巴比妥酸 1-18 作为一类新型抗氧化剂；然而，它们的尿素酶抑制潜力尚未得到探索。在本研究中，使用分子对接研究来预测化合物 1-18 中具有潜在配体的化合物，最终确定了某些新的尿素酶抑制剂。对配体进行了体外筛选，以评估它们的尿素酶抑制潜力。根据建模研究推断，化合物 1 是最有效的尿素酶抑制剂（13.0 ± 1.2 μM），与标准硫脲（IC₅₀=21.1 ± 0.3 μM）相比。在盐水虾致死生物测定中，所有化合物均被发现对卤虫无毒性。
