Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology, Vellore 632014, Tamil Nadu, India.
Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology, Vellore 632014, Tamil Nadu, India.
Int J Biol Macromol. 2024 Aug;274(Pt 1):132792. doi: 10.1016/j.ijbiomac.2024.132792. Epub 2024 Jun 2.
Many terpyridines and their metal complexes are known to exhibit remarkable potential for the interaction of biological targets. Notably, a subtle change in the structure of the ligand can influence these interactions significantly. In this regard, it would be very interesting to assess the binding affinity of functionalized molecules with DNA/BSA. In this work, a novel ester-based terpyridine (L) and the corresponding four metal complexes with Ni(II) (MC1), Cu(II) (MC2), Fe(III) (MC3) and Ru(III) (MC4) were prepared and structurally characterized using various spectroscopic and analytical techniques including the validation of molecular structures of ligand (L) and Ni(II)-Tpy complex (MC1). The EPR data demonstrate that MC1 is diamagnetic and other complexes (MC2-MC4) exhibit paramagnetic behavior. Additionally, the structures of ligands and metal complexes were determined using DFT studies and the same were utilized for the docking studies. Interestingly, MC3 and MC4 exhibit a predominant lowest binding energy of -9.62 Kcal/mol (with DNA) and -10.05 Kcal/mol (with BSA) respectively. The binding affinity of the ligand and its complexes with protein and DNA was evaluated by spectroscopic techniques. Notably, the cytotoxicity studies of L and MC1-MC4 were performed against the MCF-7 (human breast cancer) cell lines. The complex MC4 displayed great activity with an IC of 3.5 ± 1.75 μM among all synthesized compounds and comparable with cisplatin.
许多三吡啶及其金属配合物已被证明具有与生物靶标相互作用的显著潜力。值得注意的是，配体结构的细微变化会显著影响这些相互作用。在这方面，评估功能化分子与 DNA/BSA 的结合亲和力将非常有趣。在这项工作中，合成了一种新型酯基三吡啶（L）及其相应的四个金属配合物，包括 Ni(II)（MC1）、Cu(II)（MC2）、Fe(III)（MC3）和 Ru(III)（MC4），并使用各种光谱和分析技术对其进行了结构表征，包括配体（L）和 Ni(II)-Tpy 配合物（MC1）的分子结构验证。EPR 数据表明 MC1 是抗磁性的，而其他配合物（MC2-MC4）表现出顺磁性。此外，还使用 DFT 研究确定了配体和金属配合物的结构，并将其用于对接研究。有趣的是，MC3 和 MC4 分别显示出与 DNA 结合的最低结合能 -9.62 Kcal/mol 和与 BSA 结合的最低结合能 -10.05 Kcal/mol。通过光谱技术评估了配体及其与蛋白质和 DNA 的配合物的结合亲和力。值得注意的是，对 L 和 MC1-MC4 对 MCF-7（人乳腺癌）细胞系的细胞毒性进行了研究。在所有合成化合物中，配合物 MC4 的 IC 为 3.5±1.75μM，显示出很强的活性，与顺铂相当。
