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基于苯并咪唑的钌(II)配合物的体外和计算机筛选作为潜在的癌症预防的 ALK 抑制剂。

In Vitro and In Silico Screening of Benzimidazole-Based Ruthenium(II) Complexes as Potent ALK Inhibitor for Cancer Prevention.

机构信息

Photochemistry Research Laboratory, Department of Chemistry, Manonmaniam Sundaranar University, Abishekapatti, Tirunelveli, 627012, Tamil Nadu, India.

出版信息

Appl Biochem Biotechnol. 2023 Dec;195(12):7397-7413. doi: 10.1007/s12010-023-04435-8. Epub 2023 Mar 31.

DOI:10.1007/s12010-023-04435-8
PMID:37000352
Abstract

Two new heteroleptic Ru(II) polypyridyl complexes, [Ru(bpy)(B)]Cl (RBB) (bpy = 2,2'-bipyridine and B = 4,4'-bis(benzimidazolyl)-2,2'-bipyridine) and [Ru(phen)(B)]Cl (RPB), were synthesized, and the structural features were confirmed by the analytical and spectral tools such as FT-IR, H-NMR, and UV-Visible spectroscopy. We have explored the possibility of improving the selectivity of cytotoxic Ru(II) complex and their preliminary biological evaluation against MCF-7 and MG-63 cell lines and clinical pathogens. The results of the antimicrobial screening show that the ligand and complexes have a range of abilities against the species of bacteria and fungi that were tested. The anti-inflammatory activity of the compounds was found to be in the range of 30-75%. Molecular docking study was performed for these ligand and complexes to evaluate and analyze the anti-lymphoma cancer activity. Molecular docking score and the rank revealed the bonding affinity towards the site of interaction of the oncoprotein anaplastic lymphoma kinase (ALK).

摘要

两种新型的异双核钌(II)多吡啶配合物,[Ru(bpy)(B)]Cl(RBB)(bpy=2,2'-联吡啶,B=4,4'-双(苯并咪唑基)-2,2'-联吡啶)和[Ru(phen)(B)]Cl(RPB),被合成出来,并通过分析和光谱工具(如 FT-IR、H-NMR 和 UV-Visible 光谱)来确认其结构特征。我们探索了提高细胞毒性 Ru(II)配合物选择性的可能性,并对 MCF-7 和 MG-63 细胞系和临床病原体进行了初步的生物评价。抗菌筛选的结果表明,配体和配合物对所测试的细菌和真菌种类具有不同程度的抗菌能力。这些化合物的抗炎活性范围在 30-75%之间。对这些配体和配合物进行了分子对接研究,以评估和分析其抗淋巴瘤癌症的活性。分子对接得分和排名揭示了它们与间变性淋巴瘤激酶(ALK)的作用靶点的结合亲和力。

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