Supramolecular self assembly in [Cu(ethanolamine)2(4-chloro-3-nitrobenzoate)2]: Synthesis, structural Characterization, theoretical Investigations, in-vitro and in-silico- antibacterial analyses

IF 2.7 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Inorganica Chimica Acta Pub Date : 2024-08-06 DOI:10.1016/j.ica.2024.122286
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Abstract

Owing to the biological importance of copper(II) coordination complexes, herein, a new mononuclear complex, [Cu(Eta)2(CNBz)2], where CNBz = 4-chloro-3-nitrobenzoate, Eta = ethanolamine, was isolated using an appropriate stoichiometric ratio of reactants under ambient reaction conditions. The newly synthesized complex was substantiated by applying various analytical methods such as elemental analysis, and FT-IR. The complex crystallized in monoclinic crystal system with P21/n space group. Single X-ray crystal structure elucidation delineate the formation of layer by layer fashion of complex molecules which was further stabilized by multitude of non-covalent ineteractions especially hydrogen bonding. The quantitative estimation of these interactions was carried out using Hirshfeld surface analysis and theoretical calculations. The potential antibacterial activity of the complex was demonstrated by in-vitro and in-silico antibacterial experiments. The attained significant results delineate the crucial role of various functionalities in the complex in rendering interactions with various amino acid units in the protein thereby influencing the biological activities. In nutshell, coordination complexes, when ligands employed were endowed with various donor and acceptor functional groups will influence the lattice stabilization as well as biological efficacy of such complexes.

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Cu(乙醇胺)2(4-氯-3-硝基苯甲酸酯)2]中的超分子自组装:合成、结构表征、理论研究、体外和硅抗菌分析
鉴于铜(II)配位络合物在生物学上的重要性,本文在环境反应条件下,采用适当的反应物化学计量比,分离出了一种新的单核络合物 [Cu(Eta)2(CNBz)2],其中 CNBz = 4-氯-3-硝基苯甲酸酯,Eta = 乙醇胺。应用元素分析和傅立叶变换红外光谱等多种分析方法证实了新合成的复合物。该复合物在单斜晶系中结晶,空间群为 P21/n。单 X 射线晶体结构阐明了复合物分子的逐层形成,并通过多种非共价相互作用(尤其是氢键)进一步稳定了分子结构。利用 Hirshfeld 表面分析和理论计算对这些相互作用进行了定量评估。体外和体内抗菌实验证明了复合物的潜在抗菌活性。所获得的重要结果表明,配合物中的各种官能团与蛋白质中的各种氨基酸单元相互作用,从而对生物活性产生影响。简而言之,配位体中的各种供体和受体官能团会影响配位体的晶格稳定性和生物功效。
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来源期刊
Inorganica Chimica Acta
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.
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