Haribabu Jebiti, Alajrawy Othman I, Jeyalakshmi Kumaramangalam, Balachandran Chandrasekar, Krishnan Dhanabalan Anantha, Bhuvanesh Nattamai, Aoki Shin, Natarajan Karuppannan, Karvembu Ramasamy
Department of Chemistry, National Institute of Technology, Tiruchirappalli 620015, India; Faculty of Pharmaceutical Sciences, Tokyo University of Science, 2641 Yamazaki, Noda 278-8510, Japan.
College of Applied Science, Department of Applied Chemistry, University of Fallujah, Fallujah 00964, Iraq.
Spectrochim Acta A Mol Biomol Spectrosc. 2021 Feb 5;246:118963. doi: 10.1016/j.saa.2020.118963. Epub 2020 Sep 18.
The mono- (1) and bi-nuclear (2) copper(II) complexes containing N-substituted isatin thiosemicarbazone(s) were synthesized, and characterized by analytical and spectroscopic (UV-Visible, FT-IR and EPR) techniques. Bimetallic nature of complex 2 was confirmed by single crystal X-ray crystallography. The structures predicted by spectroscopic and crystallographic methods were validated by computational studies. From the spectroscopic, crystallographic and computational data, the structures were found to be distorted square planar for 1 and distorted square pyramidal for 2. Molecular docking studies showed hydrogen bonding and hydrophobic interactions of the complexes with tyrosinase kinase receptors. Complex 1 exhibited promising cytotoxic activity against Jurkat (leukemia) cell line, and complex 2 displayed more activity against HeLa S3 (cervical) and Jurkat cell lines with the IC values of 3.53 and 3.70 μM, respectively. Cytotoxicity of 1 (Jurkat) and 2 (Jurkat and HeLa S3) was better than that of cisplatin. Morphological changes in A549 (lung), HeLa S3 and Jurkat cell lines were examined in presence of the active complexes with the co-staining of Hoechst, AO (acridine orange) and EB (ethidium bromide) by fluorescence microscope.
合成了含 N-取代异吲哚硫代半卡巴腙的单核（1）和双核（2）铜（II）配合物，并通过分析和光谱（紫外可见、傅里叶变换红外和电子顺磁共振）技术对其进行了表征。通过单晶 X 射线晶体学证实了配合物 2 的双金属性质。通过计算研究验证了光谱和晶体学方法预测的结构。根据光谱、晶体学和计算数据，发现 1 的结构为扭曲的正方形平面，2 的结构为扭曲的正方锥。分子对接研究表明，这些配合物与酪氨酸激酶受体存在氢键和疏水相互作用。配合物 1 对 Jurkat（白血病）细胞系表现出有前景的细胞毒性活性，配合物 2 对 HeLa S3（宫颈癌）和 Jurkat 细胞系表现出更强的活性，其 IC 值分别为 3.53 和 3.70 μM。1（对 Jurkat）和 2（对 Jurkat 和 HeLa S3）的细胞毒性优于顺铂。在活性配合物存在下，通过荧光显微镜对 Hoechst、AO（吖啶橙）和 EB（溴化乙锭）进行共染色，检查了 A549（肺癌）、HeLa S3 和 Jurkat 细胞系的形态变化。
