Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2023-12-22 , DOI: 10.1016/j.molstruc.2023.137400
Zahra Akbari , Claudio Stagno , Nunzio Iraci , Thomas Efferth , Ejlal A. Omer , Anna Piperno , Morteza Montazerozohori , Mehran Feizi-Dehnayebi , Nicola Micale
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Two Schiff base ligands and some related bidentate and tetradentate Zn(II) complexes were investigated for their biological activity profiles as anticancer agents by resazurin method against two leukemia cell lines. The results clearly evidenced the importance of the tetradentate structure and the presence of the metal ion on the cytotoxicity profile of these complexes. Noteworthy, they also showed an interesting selectivity index (SI; up to 15.1 for the complex [ZnL4(NO3)2] assessed on PBMC cells). The electronic behavior, stable geometries, MEP surfaces, and FMO analysis of the compounds were investigated employing density functional theory (DFT) at B3LYP level with LANL2DZ/6-311G(d,p) basic set. A comparison was made with the computational and experimental structural data of L2 and [ZnL2(NO3)2] compounds. Furthermore, ensemble docking studies were undertaken on a quadruplex-duplex (Q-D) DNA model to shed light on the interactions at molecular level of the complexes with the target. In silico ADME profiling was performed using the SwissADME program, which indicated their promising therapeutic applicability.
中文翻译:
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双齿和四齿席夫碱配体的 Zn(II) 配合物作为抗白血病药物的生物学评价、DFT、MEP、HOMO-LUMO 分析和整体对接研究
通过刃天青法针对两种白血病细胞系研究了两种席夫碱配体和一些相关的二齿和四齿 Zn(II) 配合物作为抗癌剂的生物活性。结果清楚地证明了四齿结构和金属离子的存在对这些复合物的细胞毒性特征的重要性。值得注意的是,他们还显示了一个有趣的选择性指数(SI;在 PBMC 细胞上评估的复合物[ZnL4(NO 3 ) 2 ]高达 15.1 )。采用密度泛函理论 (DFT) 在 B3LYP 水平上使用 LANL2DZ/6-311G(d,p) 基本集研究了化合物的电子行为、稳定几何结构、MEP 表面和 FMO 分析。对L2和[ZnL2(NO 3 ) 2 ]化合物的计算和实验结构数据进行了比较。此外,在四链体-双链体 (QD) DNA 模型上进行了整体对接研究,以揭示复合物与靶标在分子水平上的相互作用。使用 SwissADME 程序进行了计算机ADME 分析,这表明它们具有良好的治疗适用性。