Department of Chemistry, Faculty of Science, Gazi University, Ankara, Turkey.
Department of Advanced Technology, Gazi University, Ankara, Turkey.
J Biomol Struct Dyn. 2022 Jul;40(10):4460-4474. doi: 10.1080/07391102.2020.1858163. Epub 2021 Jan 22.
In this work, Combining coumarin and thiazole with 3-tertiary butyl salicylaldehyde into in a single molecule, new Schiff base (CTS), and its metal complexes with palladium and platinum were synthesized and characterized by using well-known spectroscopic techniques such as H-NMR, C-NMR, FT-IR and LC-MS. And also, the formation of these complexes were confirmed by magnetic moment and conductivity measurements. The photophysical properties of CTS were studied and it was observed that the Schiff base has a sensitivity to CN, F, and AcO anions. The quantum chemical calculations based on density functional theory (DFT) were done for explaining some experimental, structural, and spectroscopic data of the dyes. Also, to evaluate the binding interactions between the ligand (CTS) and its metal complexes and enzymes, molecular docking studies were performed and all the compounds tested to determine its inhibition potential against the cholinesterase (AChE and BChE) and pancreatic cholesterol esterase (CEase) enzymes. Both and the results showed that all of the compounds could act as potent inhibitors of AChE, BChE, and CEase. The Pt (II) complex showed the most potent inhibitory property against all of the enzymes with IC values of 12 µM for AChE, 23 µM for BChE, and 21 µM for CEase.Communicated by Ramaswamy H. Sarma.
在这项工作中，将香豆素和噻唑与 3-叔丁基水杨醛结合到一个分子中，合成了新的席夫碱（CTS）及其与钯和铂的金属配合物，并通过使用众所周知的光谱技术如 H-NMR、C-NMR、FT-IR 和 LC-MS 进行了表征。此外，通过磁矩和电导率测量确认了这些配合物的形成。研究了 CTS 的光物理性质，观察到席夫碱对 CN、F 和 AcO 阴离子具有敏感性。基于密度泛函理论（DFT）的量子化学计算用于解释染料的一些实验、结构和光谱数据。此外，为了评估配体（CTS）及其金属配合物与酶之间的结合相互作用，进行了分子对接研究，并测试了所有化合物以确定其对胆碱酯酶（AChE 和 BChE）和胰腺胆固醇酯酶（CEase）的抑制潜力。结果表明，所有化合物都可以作为 AChE、BChE 和 CEase 的有效抑制剂。Pt（II）配合物对所有酶都表现出最强的抑制特性，其对 AChE 的 IC 值为 12 μM，对 BChE 的 IC 值为 23 μM，对 CEase 的 IC 值为 21 μM。由 Ramaswamy H. Sarma 传达。
