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Synthesis, characterization, spectral studies two new transition metal complexes derived from pyrazolone by theoretical studies, and investigate anti-proliferative activity
Applied Organometallic Chemistry ( IF 3.7 ) Pub Date : 2022-01-17 , DOI: 10.1002/aoc.6563 Sakineh Parvarinezhad 1 , Mehdi Salehi 1 , Rahimeh Eshaghi Malekshah 2 , Maciej Kubicki 3 , Ali Khaleghian 4
Applied Organometallic Chemistry ( IF 3.7 ) Pub Date : 2022-01-17 , DOI: 10.1002/aoc.6563 Sakineh Parvarinezhad 1 , Mehdi Salehi 1 , Rahimeh Eshaghi Malekshah 2 , Maciej Kubicki 3 , Ali Khaleghian 4
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Metal (II) complexes of Cu (II) (1), and Ni (II) (2) with Schiff base derived from 4-amino-antipyrine were synthesized. These complexes were fully characterized by FTIR, and UV–Vis spectroscopies, crystallography, and cyclic voltammetry. Crystal structures of these two complexes were mononuclear. Furthermore, complex Cu (II) (1), of [CuII(H2L1)(NO3)] composition, is 4-coordinated in a square-planar environment. Complex Ni (II) (2) is six-coordinated in an octahedral geometry and can be described as [NiII (H2L2)2]; this crystal structure additionally contains solvent—DMSO molecule. The experimental structural models are interpreted by Hirshfeld surface analysis, density functional theory calculations, Molecular Electrostatic Potential, and the atoms in molecules method. Density functional theory calculations support all experimental results, as well as predict the correct structure of complexes. In addition, the types of interactions in the structure of the complexes were identified by Hirshfeld surface analysis, and molecular electrostatic potential was used to confirm the formation of these interactions, and the results of these studies are consistent. Then the theory of atom in molecule was performed, which predicts the type of interaction of the ligand metal non-covalently with ionic nature. To determine the mechanism of adsorption of complexes on chitosan, a Monte Carlo adsorption locator was utilized. The adsorption process of complex [CuII (H2L1)NO3]and [NiII(H2L2)2(C2H6SO)] in the aqueous phase on CS was calculated by Monte Carlo adsorption locator. The results showed complex [NiII(H2L2)2(C2H6SO)] had a high binding efficiency on CS compared with complex [CuII (H2L1)NO3]. Moreover, the anticancer effects of ligands and complexes toward MTT assay against SW480 cancer cell lines were investigated. The biological activity results illustrate that the ligands and complexes have anticancer activity. Molecular docking studies were also carried out for both complexes to find their binding affinity with protein B-cell lymphorna (BCL-2, PDB ID: 4LXD).
中文翻译：
通过理论研究合成、表征、光谱研究吡唑啉酮衍生的两种新型过渡金属配合物，并研究其抗增殖活性
合成了 Cu (II) ( 1 ) 和 Ni (II) ( 2 )的金属 (II) 配合物与源自 4-氨基-安替比林的席夫碱。这些配合物通过 FTIR、UV-Vis 光谱、结晶学和循环伏安法进行了充分表征。这两种配合物的晶体结构是单核的。此外， [Cu II (H 2 L 1 )(NO 3 )]组成的络合物Cu (II) ( 1 )在正方形平面环境中是4配位的。配合物 Ni (II) ( 2 ) 是六配位的八面体几何结构，可以描述为 [Ni II (H 2 L 2 ) 2]; 这种晶体结构还含有溶剂——DMSO 分子。实验结构模型通过 Hirshfeld 表面分析、密度泛函理论计算、分子静电势和分子中的原子方法进行解释。密度泛函理论计算支持所有实验结果，并预测配合物的正确结构。此外，通过Hirshfeld表面分析确定了配合物结构中相互作用的类型，并利用分子静电势确认了这些相互作用的形成，这些研究的结果是一致的。然后进行了分子中原子理论，它预测了配体金属与离子性质非共价相互作用的类型。为了确定配合物在壳聚糖上的吸附机理，使用了蒙特卡罗吸附定位器。络合物[Cu]的吸附过程通过蒙特卡罗吸附定位器计算CS上水相中的II (H 2 L 1 )NO 3 ]和[Ni II (H 2 L 2 ) 2 (C 2 H 6 SO)]。结果表明，与络合物[Cu II (H 2 L 1 )NO 3相比，络合物[Ni II (H 2 L 2 ) 2 (C 2 H 6 SO)]对CS的结合效率更高。]。此外，研究了配体和复合物对 MTT 测定对 SW480 癌细胞系的抗癌作用。生物活性结果表明配体和复合物具有抗癌活性。还对这两种复合物进行了分子对接研究，以发现它们与蛋白 B 细胞淋巴组织 (BCL-2, PDB ID: 4LXD) 的结合亲和力。
更新日期：2022-01-17
中文翻译：
通过理论研究合成、表征、光谱研究吡唑啉酮衍生的两种新型过渡金属配合物，并研究其抗增殖活性
合成了 Cu (II) ( 1 ) 和 Ni (II) ( 2 )的金属 (II) 配合物与源自 4-氨基-安替比林的席夫碱。这些配合物通过 FTIR、UV-Vis 光谱、结晶学和循环伏安法进行了充分表征。这两种配合物的晶体结构是单核的。此外， [Cu II (H 2 L 1 )(NO 3 )]组成的络合物Cu (II) ( 1 )在正方形平面环境中是4配位的。配合物 Ni (II) ( 2 ) 是六配位的八面体几何结构，可以描述为 [Ni II (H 2 L 2 ) 2]; 这种晶体结构还含有溶剂——DMSO 分子。实验结构模型通过 Hirshfeld 表面分析、密度泛函理论计算、分子静电势和分子中的原子方法进行解释。密度泛函理论计算支持所有实验结果，并预测配合物的正确结构。此外，通过Hirshfeld表面分析确定了配合物结构中相互作用的类型，并利用分子静电势确认了这些相互作用的形成，这些研究的结果是一致的。然后进行了分子中原子理论，它预测了配体金属与离子性质非共价相互作用的类型。为了确定配合物在壳聚糖上的吸附机理，使用了蒙特卡罗吸附定位器。络合物[Cu]的吸附过程通过蒙特卡罗吸附定位器计算CS上水相中的II (H 2 L 1 )NO 3 ]和[Ni II (H 2 L 2 ) 2 (C 2 H 6 SO)]。结果表明，与络合物[Cu II (H 2 L 1 )NO 3相比，络合物[Ni II (H 2 L 2 ) 2 (C 2 H 6 SO)]对CS的结合效率更高。]。此外，研究了配体和复合物对 MTT 测定对 SW480 癌细胞系的抗癌作用。生物活性结果表明配体和复合物具有抗癌活性。还对这两种复合物进行了分子对接研究，以发现它们与蛋白 B 细胞淋巴组织 (BCL-2, PDB ID: 4LXD) 的结合亲和力。
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