Green Synthesis for 3-(2-Benzoylhydrazono)-N-(pyridin-2-yl)butanamide Complexes: Spectral, Analytical, Modelling, MOE Docking and Biological Studies
Green Synthesis for 3-(2-Benzoylhydrazono)-N-(pyridin-2-yl)butanamide Complexes: Spectral, Analytical, Modelling, MOE Docking and Biological Studies
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DOI：
10.1007/s10904-019-01326-6
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发表时间：
2020-05-01
影响因子：
4
通讯作者：
Shaaban, Fathy
中科院分区：
文献类型：
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作者：
Al-Hazmi, Gamil A. A.;Abou-Melha, Khlood S.;Shaaban, Fathy
采用球磨绿色合成策略，合成了3-（2-苯甲酰肼基）-N-（吡啶-2-基）丁酰胺（H（2）BHAH）配体的Hg（II）、Cd（II）、Cu（II）、Co（II）和Ni（II）配合物。所有合成的配合物，其特征在于使用，分析，光谱和构象技术。所有配合物都提出了八面体几何结构，主要基于电子光谱数据和磁矩。对Cu（II）和Ni（II）络合物进行TGA以阐明化学式。此外，利用Coats-Redfern方法计算了各降解阶段的热力学参数，以确定金属-配体键的非自发动力学行为。对三种配合物进行了XRD研究，以确保它们的鉴别纯度。采用密度泛函方法，利用Material Studio程序对所有配合物进行了最佳骨架结构的构建。还通过使用标准方程计算了重要的物理参数。使用莫伊模块（Vs. 2015），对三种必需蛋白（1bqb、1 p6 f和4cl 7）执行对接过程。旨在对新合成的配合物的生物学特性提出一个合适的观点，加强体外研究。研究了H（2）BHAH及其配合物的抑菌、抗氧化和细胞毒活性，提高了新合成的价值。
Applying ball-milling green synthesis strategy process, Hg(II), Cd(II), Cu(II), Co(II) and Ni(II) complexes, were prepared for 3-(2-benzoylhydrazono)-N-(pyridin-2-yl)butanamide (H(2)BHAH) ligand. All synthesized complexes were characterized using, analytical, spectral and conformational techniques. Octahedral geometry was proposed for all complexes, which mainly based on electronic spectral-data and magnetic moments. TGA was performed for Cu(II) and Ni(II) complexes to elucidate the chemical formula. Also, Coats-Redfern method was utilized to calculate thermodynamic parameters for all degradation stages, to assert on nonspontaneous kinetic behavior of metal-ligand bonds. XRD study was executed for three complexes to assure on their discriminated purity. Material studio program was used to build the best atomic-skeletons for all investigated complexes by DFT method. Significant physical parameters were also calculated by using standard equations. Using MOE module (Vs. 2015), the docking process was executed towards three essential proteins (1bqb, 1p6f and 4cl7). This aims to predicate a suitable view towards the biological feature of new synthesized complexes, to strengthen in vitro study. Antimicrobial, antioxidant and cytotoxic activities of H(2)BHAH and its complexes were examined, to raise the value of new synthesis.