Semicarbazone derivatives as urease inhibitors: Synthesis, biological evaluation, molecular docking studies and in-silico ADME evaluation.
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 µM), 4u (IC50 = 1.23 ± 0.32 µM) and 4h (IC50 = 2.22 ± 0.32 µM) 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.
['Qazi|Syeda Uroos|SU|', 'Rahman|Shafiq Ur|SU|', 'Awan|Asia Naz|AN|', 'Al-Rashida|Mariya|M|', 'Alharthy|Rima D|RD|', 'Asari|Asnuzilawati|A|', 'Hameed|Abdul|A|', 'Iqbal|Jamshed|J|']
D032449:Canavalia D020134:Catalytic Domain D004791:Enzyme Inhibitors D062105:Molecular Docking Simulation D015394:Molecular Structure D012664:Semicarbazones D013329:Structure-Activity Relationship D014510:Urease
Semicarbazones Molecular docking ADME evaluation Semicarbazide Urease inhibition