Synthesis, biological evaluation, and molecular docking studies of 2,5-substituted-1,4-benzoquinone as novel urease inhibitors
- Bioorg Med Chem. 2012 Aug 15;20(16):4889-94. doi: 10.1016/j.bmc.2012.07.002.
Affiliations
- 1. Department of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, PR China. [email protected]
PMID: 22824761
DOI: 10.1016/j.bmc.2012.07.002
Abstract
A series of 2,5-substituted-1,4-benzoquinone (1-6) were prepared and structurally characterized by elemental analysis, IR spectra, (1)H and (13)C NMR spectra, and single crystal X-ray determination. The Urease inhibitory activities of the compounds against H. pylori Urease were studied. Among the compounds, 2,5-bis(2-morpholin-4-ylethylamino)-[1,4]benzoquinone (2) shows the most effective activity with IC(50) value of 27.30 ± 2.17 μM. Docking simulation was performed to insert compound 2 into the crystal structure of H. pylori Urease at the active site to determine the probable binding mode. As a result, compound 2 may be used as a potential Urease Inhibitor.