期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1148, 期 -, 页码 496-504出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2017.07.077
关键词
Co(II) complex; X-ray structure; DFT study; Urease inhibitor; Molecular docking
资金
- National Natural Science Foundation of China [21371161]
- Specialized Research Fund for the Doctoral Program of Higher Education of China [20120132110015]
Three new N204-donor bis-Schiff base Co(II) complexes, Co(C36H34N2O8)center dot 2CH(3)OH (1), Co(C2H34N2O8S2)center dot H2O (2) and Co(C40H36N4O8)center dot 3CH(3)OH (3) with distorted octahedral six-coordinate Co(II) centers were synthesized and determined by single crystal X-ray analysis. The X-ray crystallography shows that the metal atoms of three complexes are all six-coordinate with two nitrogen atoms from C=N groups, two oxygen atoms from ether groups and two carboxylic oxygen atoms in the mono-ligand, forming a distorted octahedral geometry. Theoretical studies of the three complexes were carried out by density functional theory (DFT) Becke's three-parameter hybrid (B3LYP) method employing the 6-31G basis set. The OFT studies indicate that the calculation is in accordance with the experimental results. Moreover, inhibition of jack bean urease by Co(Il) complexes 1-3 have also been investigated. At the same time, a docking analysis using a DOCK program was conducted to determine the probable binding mode by inserting the complexes into the active site of jack bean urease. The experimental values and docking simulation exhibited that the complex 3 showed strong inhibitory activity (IC50 = 16.43 +/- 2.35 mu M) and the structure-activity relationships were further discussed. (C) 2017 Elsevier B.V. All rights reserved.
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