H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan; Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 31441, Dammam, Saudi Arabia.
Bioorg Chem. 2018 Oct;80:129-144. doi: 10.1016/j.bioorg.2018.06.007. Epub 2018 Jun 5.
The current study deals with the synthesis of urea and thiourea derivatives 1-37 which were characterized by various spectroscopic techniques including FAB-MS, H-, and C NMR. The synthetic compounds were subjected to urease inhibitory activity and compounds exhibited good to moderate urease inhibitory activity having IC values in range of 10.11-69.80 µM. Compound 1 (IC = 10.11 ± 0.11 µM) was found to be most active and even better as compared to the standard acetohydroxamic acid (IC = 27.0 ± 0.5 µM). A limited structure-activity relationship (SAR) was established and the compounds were also subjected to docking studies to confirm the binding interactions of ligands (compounds) with the active site of enzyme.
本研究涉及合成尿素和硫脲衍生物 1-37，这些化合物通过各种光谱技术进行了表征，包括 FAB-MS、H-NMR 和 C-NMR。对合成化合物进行了脲酶抑制活性测试，结果表明这些化合物具有良好到中等的脲酶抑制活性，IC 值范围为 10.11-69.80 µM。化合物 1（IC = 10.11 ± 0.11 µM）的活性最高，甚至优于标准试剂乙酰氧肟酸（IC = 27.0 ± 0.5 µM）。建立了有限的构效关系（SAR），并对化合物进行了对接研究，以确认配体（化合物）与酶活性位点的结合相互作用。
