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Synthesis, in vitro urease inhibitory activity, and molecular docking studies of thiourea and urea derivatives

Publication date:

October 2018


Source:Bioorganic Chemistry, Volume 80

Author(s): Bilquees Bano, Kanwal, Khalid Mohammed Khan, Arif Lodhi, Uzma Salar, Farida Begum, Muhammad Ali, Muhammad Taha, Shahnaz Perveen

The current study deals with the synthesis of urea and thiourea derivatives 1–37 which were characterized by various spectroscopic techniques including FAB-MS, 1H-, and 13C NMR. The synthetic compounds were subjected to urease inhibitory activity and compounds exhibited good to moderate urease inhibitory activity having IC50 values in range of 10.11–69.80 µM. Compound 1 (IC50 = 10.11 ± 0.11 µM) was found to be most active and even better as compared to the standard acetohydroxamic acid (IC50 = 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.
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Authors:   Author(s): Bilquees Bano, Kanwal, Khalid Mohammed Khan, Arif Lodhi, Uzma Salar, Farida Begum, Muhammad Ali, Muhammad Taha, Shahnaz Perveen
Journal:   Bioorganic Chemistry
Volume:   80
Year:   2018
Pages:   129
DOI:   10.1016/j.bioorg.2018.06.007
Publication date:   18-Jun-2018
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