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Urease inhibition studies of six Ni(II), Co(II) and Cu(II) complexes with two sexidentate N2O4-donor bis-Schiff base ligands: An experimental and DFT computational study.
Journal of Inorganic Biochemistry ( IF 3.9 ) Pub Date : 2019-12-16 , DOI: 10.1016/j.jinorgbio.2019.110959
Hu Wang 1 , Cungang Xu 1 , Xia Zhang 1 , Dongmei Zhang 1 , Fan Jin 2 , Yuhua Fan 1
Affiliation  

Six novel complexes, [Ni(C36H34N2O10)]·2.25CH3OH·0.5C4H10O (1), [Co(C36H34N2O10)] (2), [Cu(C36H34N2O10)]·2CH3OH (3), [Ni(C36H32N2O8Cl2)]·2CH3OH (4), [Co(C36H32N2O8Cl2)]·4CH3OH (5) and [Cu(C36H32N2O8Cl2)]·2CH3OH (6) with two sexidentate N2O4-donor bis-Schiff base ligands (C36H34N2O10 = 1,2-bis(2-methoxy-6-formylphenoxy)ethane-l-tyrosine; C36H32N2O8Cl2 = 1,2-bis(2-methoxy-6-formylphenoxy)ethane-l-4-chlorophenylalanine) have been synthesized and structurally characterized. Theoretical calculation of the six complexes was carried out by density functional theory (DFT) Becke's three-parameter hybrid (B3LYP) method employing the 6-3lG basis set, indicating that the calculation results are in accordance with experimental results. Moreover, the inhibitory activities of complexes 1-6 were tested in vitro against jack bean urease. At the same time, molecular docking was investigated to determine the probable binding mode. The experimental values and docking simulation exhibited that complexes 3 and 6 showed strong inhibitory activity (IC50 = 10.36 ± 1.13, 15.63 ± 3.04 μM) compared with the positive reference acetohydroxamic acid (IC50 = 26.99 ± 1.43 μM). Their structure-inhibitory activity relationship was further discussed from the perspective of molecular docking and theoretical calculation.

中文翻译:

六种Ni(II),Co(II)和Cu(II)配合物与两个同型N2O4-供体双席夫碱配体的脲酶抑制研究:一项实验研究和DFT计算研究。

六种新型配合物,[Ni(C36H34N2O10)]·2.25CH3OH·0.5C4H10O(1),[Co(C36H34N2O10)](2),[Cu(C36H34N2O10)]·2CH3OH(3),[Ni(C36H32N2O8Cl2)]·2CH3OH (4),[Co(C36H32N2O8Cl2)]·4CH3OH(5)和[Cu(C36H32N2O8Cl2)]·2CH3OH(6),带有两个六性的N2O4供体双席夫碱配体(C36H34N2O10 = 1,2-双(2-甲氧基) -6-甲酰基苯氧基)乙烷-1-酪氨酸; C 36 H 32 N 2 O 8 Cl 2 = 1,2-双(2-甲氧基-6-甲酰基苯氧基)乙烷-1--4-氯苯丙氨酸已被合成并在结构上进行了表征。采用密度泛函理论(DFT)Becke的三参数混合(B3LYP)方法,采用6-3lG基集,对六种配合物进行了理论计算,表明计算结果与实验结果相符。此外,在体外测试了复合物1-6对杰克豆脲酶的抑制活性。同时,研究了分子对接以确定可能的结合模式。实验值和对接模拟显示,与阳性参考乙酰氧肟酸(IC50 = 26.99±1.43μM)相比,复合物3和6具有较强的抑制活性(IC50 = 10.36±1.13,15.63±3.04μM)。从分子对接和理论计算的角度进一步讨论了它们的结构-抑制活性关系。
更新日期:2019-12-17
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