Department of Chemistry, Kurukshetra University, Kurukshetra, Haryana 136119, India.
Department of Chemistry, Maharshi Dayanand University, Rohtak, Haryana 124001, India.
Comput Biol Chem. 2024 Jun;110:108032. doi: 10.1016/j.compbiolchem.2024.108032. Epub 2024 Feb 22.
Bioactive cobalt (II) macrocyclic complexes [Co(NOML)Cl]-[Co(NOML)Cl] have been synthesized by using the macrocyclic ligands [NOML], [NOML], and [NOML] that have an NO core. These three macrocyclic ligands were all isolated in pure form, together with their complexes. Microanalytical investigations, FT-IR NMR, Mass, magnetic moments, electronic, PXRD, TGA, and EPR spectrum studies were used to analyse their structures. For these complexes, an octahedral geometry is proposed for the metal ion. By using molecular weights and conductivity measurements the monomeric and non-electrolytic nature has been confirmed. The Coats-Redfern and FWO methods are used to determine the thermodynamic characteristics of the ligands and their Co(II) complexes. The molecular modelling using the DFT technique displays the bond angle, bond lengths and quantum chemical properties. To determine their ability to prevent the growth of harmful fungus and bacteria, the ligands [NOML]- [NOML] and their complexes were tested in vitro against A. Niger, C. albicans and B. subtilis, S. aureus, E. coli and S. typhi fungal and bacterial organisms, respectively. By using DPPH free radical scavenger assays, the in vitro antioxidant capabilities of each compound were evaluated. The [Co(NOML)Cl] antioxidative capabilities revealed significant radical scavenging power. The MTT assay was used to assess the toxicity of all the synthesised compounds under inquiry on MCF-7, HeLa, and A549 cancer cells. The findings revealed that the ligand and the compounds gave outstanding IC values in the range of 9.07-36.25 (uM) at a concentration of 25 ppm. Among all the substances evaluated, [Co(NOML)Cl] complex was discovered to be the most active and least cytotoxic. Additionally, docking investigations of the produced compounds were carried out in order to validate the biological outcomes.
生物活性钴(II)大环配合物[Co(NOML)Cl]-[Co(NOML)Cl]已通过使用具有 NO 核的大环配体[NOML]、[NOML]和[NOML]合成。这三种大环配体均以纯形式分离，与它们的配合物一起。使用微分析研究、FT-IR NMR、质谱、磁矩、电子、PXRD、TGA 和 EPR 光谱研究来分析它们的结构。对于这些配合物，建议金属离子采用八面体几何形状。通过使用分子量和电导率测量，确认了单体和非电解质性质。使用 Coats-Redfern 和 FWO 方法确定配体及其 Co(II)配合物的热力学特性。使用 DFT 技术的分子建模显示键角、键长和量子化学性质。为了确定它们抑制有害真菌和细菌生长的能力，分别在体外测试了配体[NOML]-[NOML]及其配合物对 A. Niger、C. albicans 和 B. subtilis、S. aureus、E. coli 和 S. typhi 真菌和细菌的抑制作用。通过使用 DPPH 自由基清除剂测定法，评估了每个化合物的体外抗氧化能力。[Co(NOML)Cl]的抗氧化能力显示出显著的自由基清除能力。使用 MTT 测定法评估了所有合成化合物在 MCF-7、HeLa 和 A549 癌细胞中的毒性。研究结果表明，配体和化合物在 25 ppm 浓度下的 IC 值范围为 9.07-36.25（µM），表现出优异的活性。在所评估的所有物质中，[Co(NOML)Cl]配合物被发现是最活跃和细胞毒性最低的。此外，还进行了产生的化合物的对接研究，以验证生物学结果。
