Abstract

The ligand ((E)-((2-hydroxynaphthalen-1-yl)methylidene)amino)urea (HL) and its Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) complexes have been synthesized and characterized by conventional spectroscopic methods, elemental analysis, molar conductivity, and thermal analysis. The complexes show that the ligand disposes of as tridentate anionic (ONO) donor via deprotonated (OH)_ring, (C = N)_azomethine, and (C = O) functions with a ratio of metal:ligand (1:2) with Mn(II) and Co(II) ions. While, in Ni(II), Cu(II), and Zn(II) complexes, HL acts as monobasic bidentate (NO) donor ligates through deprotonated (OH)_ring and (C = N)_azomethine with metal:ligand of 1:2. Zn(II) complex adopts tetrahedral and other complexes adopt octahedral geometry. DFT in the material studio package validates the geometry of ligand and metal complexes by measuring bond lengths and angles, HOMO, and LUMO. The thermodynamic and kinetic parameters were estimated from TGA-DTG curves. These complexes provide better activities against human prostatic cell line PC-3 than free ligand which is further verified by molecular docking studies.

摘要

配体 ((E)-((2-hydroxynaphthalen-1-yl)methylidene)amino)urea (HL) 及其 Mn(II)、Co(II)、Ni(II)、Cu(II) 和 Zn( II) 配合物已通过常规光谱方法、元素分析、摩尔电导率和热分析进行合成和表征。配合物表明，配体通过去质子化 (OH)_环、(C = N)_偶氮甲碱和 (C = O) 以金属：配体 (1:2) 与 Mn 的比例处理作为三齿阴离子 (ONO) 供体(II) 和 Co(II) 离子。而在 Ni(II)、Cu(II) 和 Zn(II) 配合物中，HL 通过去质子化的 (OH) 环和 (C = N) 偶氮甲碱作为一价二齿 (NO)_供体_连接金属：配体为 1:2。Zn(II)配合物呈四面体结构，其他配合物呈八面体结构。材料工作室包中的 DFT 通过测量键长和键角、HOMO 和 LUMO 来验证配体和金属络合物的几何形状。从 TGA-DTG 曲线估计热力学和动力学参数。这些复合物提供比游离配体更好的抗人前列腺细胞系 PC-3 活性，这已通过分子对接研究进一步验证。