Novel Zn(II), Ni(II), and Cd(II) complexes via in situ one-pot method: Probing biomolecular interactions with DNA and antibacterial potentials

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta Pub Date : 2025-05-30 DOI:10.1016/j.ica.2025.122795

Ansa Santu, E. Manoj

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引用次数: 0

Abstract

Three new complexes of Zn (II), Ni (II) and Cd (II): [Zn(L)(NO₃)(H₂O)](NO₃) (1) [Ni(L)(NO₃)(H₂O)](NO₃) (2) and [Cd(L)(NO₃)₂] (3) [where L = N,N′-bis((pyridine-2-yl)phenylidene)-1,3-diaminopropan-2-ol] were synthesized and characterized using elemental analysis, FT-IR, UV–vis spectroscopy, SEM-EDX and mass spectrometry. The structures of the complexes were further confirmed by single-crystal X-ray diffraction (SCXRD), which reveal that complexes 1 and 2 are isostructural, with central metal ions adopting hexacoordinate distorted octahedral geometry, whereas complex 3 exhibits a distorted tetragonal antiprism geometry. Hirshfeld surface (HS) analysis was conducted to further investigate their molecular interactions. Additionally, DFT calculations were carried out to gain insights into the structure-activity relationships of the complexes. The oxidative assay using DPPH (α,α-diphenyl-β-picrylhydrazyl) was employed to evaluate the antioxidant properties of the complexes. The complexes exhibited reasonable antioxidant activity, with ascorbic acid (AA) used as the standard. Detailed interaction studies with calf thymus DNA were conducted using various spectroscopic techniques, including UV–vis absorption, emission, and viscosity measurements. The results demonstrated a strong binding tendency, with binding constants ranging 2.7 × 10⁵ M⁻¹ and 9.1 × 10⁵ M⁻¹ for complexes 1 and 2 respectively. Theoretical approaches further support the findings, indicating that the complexes exhibit a strong binding capability with the DNA. In vitro antibacterial activity of the complexes was evaluated against the Gram-positive bacteria Staphylococcus aureus (S. aureus) and the Gram-negative bacteria Escherichia coli (E. coli). The results reveal significant antibacterial efficacy of 3 against both bacterial strains, surpassing the activity of the standard streptomycin. Minimal inhibitory concentration (MIC) of the complexes against bacterial strains were also determined. The antibacterial properties of the complexes were further explored through molecular docking studies. Both the pharmacological and computational analyses suggest that the complexes possess promising medicinal potential.

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新型Zn(II), Ni（II）和Cd（II）配合物通过原位一锅法：探测生物分子与DNA的相互作用和抗菌潜力

合成了Zn（II）、Ni（II）和Cd（II）三个新的配合物：[Zn(L)(NO3)(H2O)](NO3) (1) [Ni(L)(NO3)(H2O)](NO3)(2)]和[Cd(L)(NO3)2](3)[其中L = N,N ' -双（（吡啶-2-基）苯基）-1,3-二氨基丙烯-2-醇]，并采用元素分析、FT-IR、UV-vis光谱、SEM-EDX和质谱进行了表征。通过单晶x射线衍射（SCXRD）进一步证实了配合物的结构，结果表明配合物1和2为等结构，中心金属离子呈六坐标畸变八面体几何，而配合物3呈畸变反棱镜几何。Hirshfeld表面（HS）分析进一步研究了它们的分子相互作用。此外，进行了DFT计算，以深入了解配合物的结构-活性关系。采用DPPH （α，α-二苯基-β-苦味酰肼）氧化法评价配合物的抗氧化性能。以抗坏血酸（AA）为标准，该配合物具有较好的抗氧化活性。使用各种光谱技术，包括紫外-可见吸收、发射和粘度测量，进行了与小牛胸腺DNA的详细相互作用研究。结果表明，配合物1和配合物2的结合常数分别为2.7 × 105 M−1和9.1 × 105 M−1，具有很强的结合倾向。理论方法进一步支持了这一发现，表明这些复合物与DNA具有很强的结合能力。研究了该复合物对革兰氏阳性菌金黄色葡萄球菌（S. aureus）和革兰氏阴性菌大肠杆菌（E. coli）的体外抑菌活性。结果表明，3对两种细菌的抑菌效果显著，超过了标准链霉素的抑菌活性。测定了该复合物对细菌的最低抑菌浓度（MIC）。通过分子对接研究进一步探讨了配合物的抗菌性能。药理学和计算分析表明，该复合物具有良好的药用潜力。

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.