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Synthetic nicotinic/isonicotinic thiosemicarbazides: In vitro urease inhibitory activities and molecular docking studies

Publication date:

September 2018


Source:Bioorganic Chemistry, Volume 79

Author(s): Basharat Ali, Khalid Mohammed Khan, Arshia, Kanwal, Shafqat Hussain, Safdar Hussain, Muhammad Ashraf, Muhammad Riaz, Abdul Wadood, Shahnaz Perveen

Nicotinic and isonicotinic thiosemicarbazide or hydrazine carbothioamides 3–27 were synthesized and the structures of synthetic compounds were elucidated by various spectroscopic techniques such as EI-MS, 1H-, and 13C NMR. Synthetic derivatives were evaluated for their urease inhibitory activity which revealed that except few all derivatives demonstrated excellent inhibition in the range of IC50 values of 1.21–51.42 μM as compared to the standard thiourea (IC50 = 21.25 ± 0.13 μM). Among the twenty-five synthetic derivatives nineteen 1–5, 7, 8, 10, 12, 14–18, 20–22, 24–27 were found to be more active showing IC50 values between 1.13 and 19.74 μM showing superior activity than the standard. Limited structure-activity relationship demonstrated that the positions of substituent as well as position of nitrogen in pyridine ring are very important for inhibitory activity of this class of compound. To verify these interpretations, in silico study was also performed. A good correlation was obtained between the biological evaluation of active compounds and docking study.
Graphical abstract




Authors:   Author(s): Basharat Ali, Khalid Mohammed Khan, Arshia, Kanwal, Shafqat Hussain, Safdar Hussain, Muhammad Ashraf, Muhammad Riaz, Abdul Wadood, Shahnaz Perveen
Journal:   Bioorganic Chemistry
Volume:   79
Year:   2018
Pages:   34
DOI:   10.1016/j.bioorg.2018.04.004
Publication date:   11-Jun-2018
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