Novel Mn(II), Ni(II), Zr(IV) and Cd(II) nanosized complexes of thiazole Schiff base derivative (HL) were synthesized for further medicinal applications. The inspected complexes were fully characterized using elemental and thermal analyses in addition to infrared spectroscopy (IR) and nuclear magnetic resonance (HNMR). Electronic absorption spectra, X-ray powder diffraction (XRD), transmittance electron microscopy (TEM), molar conductance and magnetic moment were also measured and explained. The brought about data revealed that the ligand–metal chelation happened through the N atom of N = N group, and the -dehydrogenated phenolic O atom to form the chelates where the metal binds with one molecule of the parent ligand. All applied spectroscopic and analytical techniques confirmed tetrahedral geometry in Mn(II) and Ni(II) complexes and octahedral geometry for Cd(II) and Zr(IV) complexes. The ligand, Mn(II), Ni(II), and Zr(IV) chelates' XRD patterns indicated an amorphous character where the Cd(II) complex's nature is crystalline. Transmission electron microscopy (TEM) images of the prepared compounds showed that the surface morphology is uniform and homogeneous. Also, the metal ions distribute through the complexes' surface in a nanosized nature. The metal complexes have been simulated by docking in the co-crystal structures of the liver cancer and breast cancer proteins with PDB IDs, 2JW2 and 3S7S, successively. Antibacterial, antifungal and anticancer activities for the ligand that has been produced and its complexes were achieved. The most encouraging antitumor results were acquired by Ni(II) chelate which exhibited an IC of 23.52 µg/ml contra MCF-7 cells (human breast cancer) which is lower than the reference 5-Fluorouracil (5-FU, IC = 28.00 µg/ml).

中文翻译：

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基于噻唑衍生物的新型纳米金属配合物作为潜在的抗肿瘤和抗菌剂：完整的结构阐明、对接模拟和生物活性研究

合成了新型噻唑希夫碱衍生物 (HL) 的 Mn(II)、Ni(II)、Zr(IV) 和 Cd(II) 纳米尺寸配合物，用于进一步的医学应用。除了红外光谱 (IR) 和核磁共振 (HNMR) 之外，还使用元素分析和热分析对所检查的配合物进行了全面表征。还测量并解释了电子吸收光谱、X射线粉末衍射（XRD）、透射电子显微镜（TEM）、摩尔电导和磁矩。所带来的数据表明，配体-金属螯合是通过N = N基团中的N原子和脱氢酚O原子形成螯合物而发生的，其中金属与母体配体的一分子结合。所有应用的光谱和分析技术均证实了 Mn(II) 和 Ni(II) 配合物的四面体几何形状以及 Cd(II) 和 Zr(IV) 配合物的八面体几何形状。配体、Mn(II)、Ni(II) 和 Zr(IV) 螯合物的 XRD 图表明其具有无定形特征，而 Cd(II) 配合物的性质是结晶。所制备的化合物的透射电子显微镜（TEM）图像显示表面形貌均匀一致。此外，金属离子以纳米尺寸分布在配合物的表面。通过依次与PDB ID 2JW2和3S7S对接肝癌和乳腺癌蛋白的共晶结构来模拟金属配合物。所产生的配体及其复合物具有抗菌、抗真菌和抗癌活性。 Ni(II) 螯合物获得了最令人鼓舞的抗肿瘤结果，其对 MCF-7 细胞（人乳腺癌）的 IC 值为 23.52 µg/ml，低于参考 5-氟尿嘧啶 (5-FU，IC = 28.00 µg) /毫升）。