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Synthesis, physicochemical, quantitative analysis and crystal structures of two mononuclear diperchlorate cobalt(II) complexes of 1,10-phenanthroline: antimicrobial, cytotoxicity and DNA/BSA interaction studies
Structural Chemistry ( IF 2.1 ) Pub Date : 2022-12-17 , DOI: 10.1007/s11224-022-02093-w
Taruna J. Padariya , Urmila H. Patel , Sachin B. Pandya , Mohammed Dawood Alalawy , Bhavesh N. Socha , Bharatkumar D. Patel , Rasmika H. Patel , Ravi A. Dabhi , Bhupesh S. Bhatt

A novel diperchlorate cobalt complex of bidentate phenanthroline ligand, formulated as [Co(phen)3(ClO4)2], is synthesized and characterized by physicochemical and spectroscopic methods, including thermal analysis. The binding potential of the synthesized Co-o-phen powder complex in the absence of solvent molecules with CT-DNA is explored using UV-Vis absorption spectra and viscosity measurements, which confirmed that the Co-o-phen complex has stronger binding affinity to CT-DNA through an intercalation mode of binding, further supported by molecular docking study. In addition, the result of the protein binding study also reveals the higher binding affinity, i.e. the stronger binding ability between BSA and the metal compound of free o-phen ligand. To add, cytotoxicity behaviour is confirmed by in vitro cytotoxicity, which is performed using brine shrimp lethality test (BSLT). Antibacterial study reveals better response of Co-o-phen complex than that of free ligand against panel of organisms. Single crystals of the synthesized [Co(o-phen)3(ClO4)] compound from two different solvents, pyridine and tetrahydropyrrole, result in two different cobalt-phenanthroline (Co-o-phen) complexes, with molecular composition [{Co(o-phen)3}(ClO4)2(pyr)] (1) and [{Co(o-phen)3}(ClO4)2(pyro)(H2O)] (2) (o-phen = o-phenanthroline, pyr = pyridine, pyro = tetrahydropyrrole) which are confirmed by single crystal X-ray structure analysis. In both the monomeric complexes, cation unit Co(o-phen)3 exhibits distorted octahedron with CoN6 coordination involving six N atoms, each two from three bis-chelating o-phen ligands. Both the counter perchlorate anions (ClO4) remain uncoordinated in both the complexes along with solvent pyridine (in complex 1) and with tetrahydropyrrole (in complex 2). There is one water molecule in complex 2 in the asymmetric unit. The quantification of inter- and intramolecular interactions are explored by 3D Hirshfeld and 2D fingerprint plots analysis. Log P value suggests better lipophilic nature of the Co-o-phen complex 2 (pyro) than the complex 1 (pyr) and free ligand.



中文翻译:

1,10-菲咯啉的两个单核二高氯酸钴 (II) 配合物的合成、物理化学、定量分析和晶体结构:抗菌、细胞毒性和 DNA/BSA 相互作用研究

一种新型双齿菲咯啉配体的二高氯酸钴络合物,配方为 [Co(phen) 3 (ClO 4 ) 2],通过物理化学和光谱方法(包括热分析)合成和表征。使用 UV-Vis 吸收光谱和粘度测量探索合成的 Co-o-phen 粉末复合物在不存在溶剂分子的情况下与 CT-DNA 的结合潜力,这证实 Co-o-phen 复合物具有更强的结合亲和力CT-DNA通过嵌入模式结合,进一步得到分子对接研究的支持。此外,蛋白结合研究的结果也揭示了更高的结合亲和力,即BSA与游离o-phen配体的金属化合物之间的结合能力更强。此外,细胞毒性行为通过体外细胞毒性得到证实,这是使用丰年虾致死试验 (BSLT) 进行的。抗菌研究表明,Co-o-phen 复合物对一组生物的反应优于游离配体。合成的单晶 [Co(o-phen)3 (ClO 4 )]化合物由两种不同的溶剂吡啶和四氢吡咯生成两种不同的钴-菲咯啉(Co-o-phen)配合物,其分子组成为[{Co(o-phen) 3 }(ClO 4 ) 2 (pyr)] (1) 和 [{Co(o-phen) 3 }(ClO 4 ) 2 (pyro)(H 2 O)] (2) (o-phen = o-phenanthroline, pyr = pyridine, pyro = tetrahydropyrrole),通过单晶 X 射线结构分析证实。在这两种单体配合物中,阳离子单元 Co(o-phen) 3与 CoN 6一起呈现扭曲的八面体涉及六个 N 原子的配位,每个两个来自三个双螯合 o-phen 配体。抗衡高氯酸根阴离子 (ClO 4 ) -在与溶剂吡啶(在复合物 1 中)和四氢吡咯(在复合物 2 中)的复合物中保持未配位。配合物2的不对称单元中有一个水分子。通过 3D Hirshfeld 和 2D 指纹图分析探索分子间和分子内相互作用的量化。Log P值表明 Co-o-phen 复合物 2 (pyro) 的亲脂性优于复合物 1 (pyr) 和游离配体。

更新日期:2022-12-17
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