College of Natural Science, Department of Biological Sciences, Kongju National University, Gongju 32588, South Korea; Department of Chemistry, Government College University, Lahore 54000, Pakistan.
College of Natural Science, Department of Biological Sciences, Kongju National University, Gongju 32588, South Korea.
Bioorg Chem. 2019 Mar;83:63-75. doi: 10.1016/j.bioorg.2018.10.018. Epub 2018 Oct 12.
Present work aimed to synthesize some unique bi-heterocyclic benzamides as lead compounds for the in vitro inhibition of urease enzyme, followed by in silico studies. These targeted benzamides were synthesized in good yields through a multi-step protocol and their structures were confirmed by IR, H NMR, C NMR, EI-MS and elemental analysis. The in vitro screening results showed that most of the ligands exhibited good inhibitory potentials against the urease. Chemo-informatics analysis envisaged that all these compounds obeyed the Lipinski's rule. Molecular docking results showed that 7h exhibited good binding energy value (-8.40 kcal/mol) and was bound within the active region of urease enzyme. From the present investigation, it was inferred that some of these potent urease inhibitors might serve as novel templates in drug designing.
本工作旨在合成一些独特的双杂环苯甲酰胺作为体外抑制脲酶的先导化合物，并进行计算机辅助研究。这些靶向苯甲酰胺通过多步反应以良好的收率合成，并通过 IR、H NMR、C NMR、EI-MS 和元素分析确认其结构。体外筛选结果表明，大多数配体对脲酶表现出良好的抑制潜力。 chemo-informatics 分析表明，所有这些化合物都符合 Lipinski 规则。分子对接结果表明，7h 表现出良好的结合能值（-8.40 kcal/mol），并结合在脲酶的活性区域内。从本研究可以推断，其中一些有效的脲酶抑制剂可能作为药物设计中的新型模板。
