Novel heteroleptic ruthenium complexes incorporating 6,7-dichloro-2,3-di(pyridine-2-yl)quinoxaline as polypyridyl bridging ligand: Synthesis, characterization, photophysical, electrochemistry, in vitro biological activity and molecular docking studies

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2024-11-16 DOI:10.1016/j.molstruc.2024.140748

Mohamed M. Hammam , Ramadan M. Ramadan , Ayman A. Abdel Aziz , M.A. Sadek , Abdel Naby M. Salem

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Abstract

Three new heteroleptic ruthenium(II) complexes with mixed ligands were prepared: [Ru(bpy)₂(Cl₂dpq)]Cl₂ (1), [Ru(bpy)₂(Cl₂dpq)Ru(bpy)₂]Cl₄ (2), and [Ru(bpy)₂(Cl₂dpq)RuCl₂(Cl₂dpq)Ru(bpy)₂]Cl₅ (3), in which Cl₂dpq = 6,7-dichloro-2,3-di(pyridin-2-yl)quinoxaline; bpy = 2,2′-bipyridine. Various physicochemical tools were used to characterize the new complexes, such as elemental analysis, infrared, ¹H-NMR and ESI-MS. The complexes were investigated for their Photochemical properties by studying their UV-Vis, luminescence, and NIR spectra. Additionally, cyclic voltammetry studies were performed to evaluate the electrochemical behavior of the complexes. Investigation of the new complexes’ interaction with calf thymus DNA (CT-DNA) was carried out using various spectroscopic techniques and the experimental data were corroborated against molecular docking studies. Furthermore, the complexes' in vitro cytotoxicity against DPPH radicals and their scavenging effects against HeLa and MCF-7 cell lines were assessed.

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以 6,7-二氯-2,3-二(吡啶-2-基)喹喔啉为多吡啶桥配体的新型杂色钌配合物：合成、表征、光物理、电化学、体外生物活性和分子对接研究

制备了三种具有混合配体的新型异极钌(II)配合物：[Ru(bpy)2(Cl2dpq)]Cl2 (1)、[Ru(bpy)2(Cl2dpq)Ru(bpy)2]Cl4 (2)和[Ru(bpy)2(Cl2dpq)RuCl2(Cl2dpq)Ru(bpy)2]Cl5 (3)，其中 Cl2dpq = 6,7-二氯-2,3-二(吡啶-2-基)喹喔啉；bpy = 2,2′-联吡啶。利用元素分析、红外、1H-NMR 和 ESI-MS 等多种理化工具对新络合物进行了表征。通过研究这些复合物的紫外可见光、发光和近红外光谱，考察了它们的光化学特性。此外，还进行了循环伏安法研究，以评估复合物的电化学行为。利用各种光谱技术对新复合物与小牛胸腺 DNA（CT-DNA）的相互作用进行了研究，并将实验数据与分子对接研究相印证。此外，还评估了复合物对 DPPH 自由基的体外细胞毒性及其对 HeLa 和 MCF-7 细胞系的清除效果。

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.