Structural elucidation, nuclease activity, protein binding, docking, and ADMET studies of nickel, copper, and zinc complexes

IF 2.8 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron Pub Date : 2026-02-01 Epub Date: 2025-11-13 DOI:10.1016/j.poly.2025.117886

Deepa Krishnan, Angappan Sheela

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引用次数: 0

Abstract

This study outlines the synthesis, comprehensive characterisation, and assessment of anticancer efficacy of three mononuclear aldimine-based nickel, copper, and zinc complexes. The complexes are characterised by FTIR, UV–Vis, ¹H, ¹³C NMR, EPR, and HR-MS spectral techniques. The 6-311G/LanL2DZ ECP basis set and the B3LYP optimise the molecular structures and geometries of the ligands and complexes. The UV absorption titration and fluorescence quenching experiments evaluate the relative binding propensity profiles of the compounds with DNA and BSA. From the results of the UV method, it has been observed that the nickel complex shows a stronger affinity with CT-DNA, having the intrinsic binding constant (K_b) of 9.26 × 10⁵ M⁻¹_, than other complexes. However, in the competitive displacement assay with ethidium bromide, the copper complex, preferably, shows higher binding interactions, with the Stern-Volmer constant (K_sv) value of 4.4 × 10³ M⁻¹, than other complexes. In the fluorescence quenching assay with BSA, only the nickel complex shows a Stern-Volmer quenching constant (K_BSA) value of 6.4401 × 10⁴ M⁻¹, higher than the other complexes. The molecular docking indicated that the compounds possess high binding energy, supporting the experimental observations. The pHarmacokinetics and drug-like behaviour of the compounds are ascertained theoretically by ADMET studies.

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镍、铜和锌配合物的结构解析、核酸酶活性、蛋白质结合、对接和ADMET研究

本研究概述了三种单核铝基镍、铜和锌配合物的合成、综合表征和抗癌功效的评估。通过FTIR， UV-Vis, 1H, 13C NMR， EPR和HR-MS光谱技术对配合物进行了表征。6-311G/LanL2DZ ECP基组和B3LYP优化了配体和配合物的分子结构和几何形状。紫外吸收滴定和荧光猝灭实验评价了化合物与DNA和牛血清蛋白的相对结合倾向谱。紫外光谱结果表明，镍配合物与CT-DNA具有较强的亲和力，其固有结合常数（Kb）为9.26 × 105 M−1。然而，在溴化乙锭的竞争性置换实验中，铜配合物比其他配合物表现出更高的结合相互作用，其Stern-Volmer常数（Ksv）值为4.4 × 103 M−1。在BSA荧光猝灭实验中，只有镍配合物的Stern-Volmer猝灭常数（KBSA）值为6.4401 × 104 M−1，高于其他配合物。分子对接表明化合物具有较高的结合能，支持了实验结果。这些化合物的药代动力学和药物样行为是通过ADMET研究在理论上确定的。

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

Polyhedron 化学-晶体学

CiteScore

4.90

自引率

7.70%

发文量

515

审稿时长

2 months

期刊介绍： Polyhedron publishes original, fundamental, experimental and theoretical work of the highest quality in all the major areas of inorganic chemistry. This includes synthetic chemistry, coordination chemistry, organometallic chemistry, bioinorganic chemistry, and solid-state and materials chemistry. Papers should be significant pieces of work, and all new compounds must be appropriately characterized. The inclusion of single-crystal X-ray structural data is strongly encouraged, but papers reporting only the X-ray structure determination of a single compound will usually not be considered. Papers on solid-state or materials chemistry will be expected to have a significant molecular chemistry component (such as the synthesis and characterization of the molecular precursors and/or a systematic study of the use of different precursors or reaction conditions) or demonstrate a cutting-edge application (for example inorganic materials for energy applications). Papers dealing only with stability constants are not considered.