{"title":"Experimental and theoretical study on the enhanced antifungal activities of tebuconazole after complexation with two zinc salts","authors":"","doi":"10.1016/j.ica.2024.122397","DOIUrl":null,"url":null,"abstract":"<div><div>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 <strong>1</strong>, Zn(II) forms coordination bonds with four tebuconazole ligands and is additionally coordinated by two NO<sub>3</sub><sup>−</sup> ions. In contrast, complex <strong>2</strong> involves the coordination of Zn(II) with two tebuconazole ligands and two CH<sub>3</sub>COO<sup>−</sup> ions. In addition, both the Zn(II) complexes exhibit stronger antifungal activities against four tested plant fungal pathogens than their ligand. Notably, complex <strong>2</strong> exhibits greater antifungal activity than complex <strong>1</strong> 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.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganica Chimica Acta","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0020169324004882","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
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.
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.