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Two Cu(II)-triadimenol complexes as potential fungicides: synergistic actions and DFT calculations

机译：两种Cu（II）-三苯二甲酚复合物作为潜在的杀菌剂：协同作用和DFT计算

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Two Cu(II) complexes, namely, [CuL4(H2O)2]·2NO3·2CH3OH 1 and [CuL2(CH3COO)2] 2, (L = (1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol, triadimenol, a commercial 1,2,4-triazole pesticide) were synthesized and characterized by elemental analysis, IR spectra, UV-Vis spectra and single crystal X-ray diffraction. Crystal structural analysis shows that the different types of salts (copper acetate is covalent, while copper nitrate is ionic) contribute to different crystal structures: complex 1 consists of one copper cation, four ligands, two coordinated water molecules, two free nitrate anions and two uncoordinated methanol molecules. Complex 2 is composed of one copper cation, two ligands and two acetate anions, without free molecules. The two complexes and the ligand triadimenol were also screened for antifungal activities against four selected fungi. The antifungal results reveal that both the complexes show better bioactivities in comparison with L, and that complex 1 has higher bioactivities than complex 2. To elaborate the reasons of the enhanced bioactivities after complexation, the interaction levels between Cu2+ cation and triadimenol, as well as the density functional theory (DFT) method were carried out. The results indicate that three factors made the antifungal activities stronger after forming Cu(II) complexes: new active site of copper cation, synergic interactions between Cu2+ cation and L, and improved penetration of the metal complexes into the lipid membranes.
机译：两个Cu（ II ）配合物，即[CuL 4 （H 2 O） 2 ]·2NO 3 ·2CH 3 OH 1和[CuL 2 （CH 3 COO） 2 ] 2，（L =（1 S ，2 R ）-1-（4-氯苯氧基）-3,3-二甲基-1-合成并通过元素分析，红外光谱，紫外-可见光谱和单晶表征了（1,2,4-三唑-1-基）丁-2-醇，三苯二酚，1,2,4-三唑农药X射线衍射。晶体结构分析表明，不同类型的盐（乙酸铜是共价的，而硝酸铜是离子的）有助于形成不同的晶体结构：配合物1由一个铜阳离子，四个配体，两个配位水分子，两个游离硝酸根阴离子和两个组成不协调的甲醇分子。络合物2由一个铜阳离子，两个配体和两个乙酸根阴离子组成，没有自由分子。还针对两种选择的真菌筛选了两种复合物和配体三苯二酚的抗真菌活性。抗真菌结果表明，与L相比，两种复合物均具有更好的生物活性，复合物1的生物活性高于复合物2。为阐明复合后生物活性增强的原因，Cu 2之间的相互作用水平进行了+ 阳离子和三苯二酚以及密度泛函理论（DFT）方法。结果表明，形成Cu（ II ）配合物后，三个因素使得抗真菌活性增强：铜阳离子的新活性位，Cu 2 + <阳离子和L，并提高了金属络合物对脂质膜的渗透性。

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