Experimental and theoretical study on the enhanced antifungal activities of tebuconazole after complexation with two zinc salts

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta Pub Date : 2024-09-27 DOI:10.1016/j.ica.2024.122397

Jie Li, Xiaoyan Pei

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Abstract

The frequent use of 1,2,4-triazole fungicide tebuconazole has led to serious resistance and environmental pollution. The synthesis of its metal complexes can not only enhance its activity but also solve the problems of resistance and residues. Two Zn(II) complexes of tebuconazole have been synthesized and characterized by elemental analysis, IR spectra and single-crystal X-ray diffraction. Crystal structures of the title complexes show that in complex 1, Zn(II) forms coordination bonds with four tebuconazole ligands and is additionally coordinated by two NO₃⁻ ions. In contrast, complex 2 involves the coordination of Zn(II) with two tebuconazole ligands and two CH₃COO⁻ ions. In addition, both the Zn(II) complexes exhibit stronger antifungal activities against four tested plant fungal pathogens than their ligand. Notably, complex 2 exhibits greater antifungal activity than complex 1 because of the different proportions of zinc salt to tebuconazole. Synergistic actions and DFT (the density functional theory) results supported the experimental antifungal results for enhancement in the activities of the complexes.

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关于增强戊唑醇与两种锌盐络合后抗真菌活性的实验和理论研究

1,2,4-三唑类杀菌剂戊唑醇的频繁使用导致了严重的抗药性和环境污染。合成其金属配合物不仅能提高其活性，还能解决抗药性和残留问题。本研究合成了戊唑醇的两种锌（II）配合物，并通过元素分析、红外光谱和单晶 X 射线衍射对其进行了表征。标题配合物的晶体结构显示，在配合物 1 中，锌（II）与四个戊唑醇配体形成配位键，另外还与两个 NO3 离子配位。相反，复合物 2 中的锌(II)与两个戊唑配体和两个 CH3COO- 离子配位。此外，这两种锌（II）配合物对四种受测植物真菌病原体的抗真菌活性均强于其配体。值得注意的是，由于锌盐与戊唑醇的比例不同，复合物 2 比复合物 1 表现出更强的抗真菌活性。协同作用和 DFT（密度泛函理论）结果都支持实验结果，表明复合物的抗真菌活性得到了增强。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Inorganica Chimica Acta 化学-无机化学与核化学

CiteScore

6.00

自引率

3.60%

发文量

440

审稿时长

35 days

期刊介绍： Inorganica Chimica Acta is an established international forum for all aspects of advanced Inorganic Chemistry. Original papers of high scientific level and interest are published in the form of Articles and Reviews. Topics covered include: • chemistry of the main group elements and the d- and f-block metals, including the synthesis, characterization and reactivity of coordination, organometallic, biomimetic, supramolecular coordination compounds, including associated computational studies; • synthesis, physico-chemical properties, applications of molecule-based nano-scaled clusters and nanomaterials designed using the principles of coordination chemistry, as well as coordination polymers (CPs), metal-organic frameworks (MOFs), metal-organic polyhedra (MPOs); • reaction mechanisms and physico-chemical investigations computational studies of metalloenzymes and their models; • applications of inorganic compounds, metallodrugs and molecule-based materials. Papers composed primarily of structural reports will typically not be considered for publication.