Journal
BIOORGANIC CHEMISTRY
Volume 79, Issue -, Pages 19-26Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.bioorg.2018.03.029
Keywords
Semicarbazide; Semicarbazones; Urease inhibition; Molecular docking; ADME evaluation
Funding
- Organization for the Prohibition of Chemical Weapons (OPCW), The Hague, The Netherlands
- Higher Education Commission of Pakistan [203733/NRPU/RD/14/520]
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A series of hydrazinecarboxamide derivatives were synthesized and examined against urease for their inhibitory activity. Among the series, the 1-(3-fluorobenzylidene) semicarbazide (4a) (IC50 = 0.52 +/- 0.45 mM), 4u (IC50 = 1.23 +/- 0.32 mu M) and 4h (IC50 = 2.22 +/- 0.32 mu M) were found most potent. Furthermore, the molecular docking study was also performed to demonstrate the binding mode of the active hydrazinecarboxamide with the enzyme, urease. In order to estimate drug likeness of compounds, in silico ADME evaluation was carried out. All compounds exhibited favorable ADME profiles with good predicted oral bioavailability. (C) 2018 Elsevier Inc. All rights reserved.
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