作为强效生物活性剂的异靛基不对称双硫代羧酰肼的新溶解钼(VI)配合物:合成、DFT-分子对接研究、生物活性评价和晶体结构。

IF 4.1 3区 生物学 Q2 BIOCHEMISTRY & MOLECULAR BIOLOGY
Yeliz Kaya, Ayşe Erçağ, Savaş Kaya, Avni Berisha, Birnur Akkaya, Yunus Zorlu
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引用次数: 0

摘要

从[MoO2(acac)2]与不对称异铂双硫代羧基腙配体的反应中分离出了新的溶解钼(VI)配合物。这些配体分别由异铂一硫代腙与 3,5-二溴水杨醛(L1)、3,5-二氯水杨醛(L2)和 3-氯-5-溴水杨醛(L3)反应得到。在这些配合物中,配体作为 ONS 给体,与 [MoO2]2+ 核配位。成键位点为偶氮甲基氮原子、酚氧原子和硫醇硫原子。第六个配位位点由来自乙醇溶剂的氧原子完成。研究人员利用元素分析、红外光谱、1H NMR 光谱和电导率测量法对 C1-C3 [MoO2L(EtOH)](L:L1-L3)乙醇配位钼(VI)配合物进行了表征。通过从 EtOH/DMSO 混合物中结晶出乙醇溶解的固体络合物,得到了适合 X 射线晶体学的 DMSO 溶解络合物(C4-C6)。晶体结构分析支持所提出的复合物结构和几何形状,但第六配位位点的乙醇已被二甲基亚砜取代。在研究配体和配合物(C1-C3)对 C6 细胞系的抗癌作用时,发现配合物比配体显示出更高的活性。与多柔比星相比,C3 复合物似乎具有最好的抗癌活性。此外,所有化合物都具有很高的总抗氧化能力。理论研究(DFT 和对接)获得的数据支持了实验研究。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

New solvated Mo(VI) complexes of isatin based asymmetric bisthiocarbohydrazones as potent bioactive agent: synthesis, DFT-molecular docking studies, biological activity evaluation and crystal structures.

New solvated Mo(VI) complexes of isatin based asymmetric bisthiocarbohydrazones as potent bioactive agent: synthesis, DFT-molecular docking studies, biological activity evaluation and crystal structures.

New solvated Mo(VI) complexes were isolated from the reaction of [MoO2(acac)2] with asymmetric isatin bisthiocarbohydrazone ligands. The ligands were obtained from the reaction of isatin monothiocarbohydrazone with 3,5-dibromo salicylaldehyde (L1), 3,5-dichloro salicylaldehyde (L2) and 3-chloro-5-bromo salicylaldehyde (L3), respectively. In the complexes, the ligands serve as ONS donors and coordinate to the [MoO2]2+ nucleus. The bonding sites are azomethine nitrogen atom, phenolic oxygen atom and thiol sulfur atom. The sixth coordination site is completed by an oxygen atom from an ethanol solvent. The ethanol-coordinated Mo(VI) complexes, C1-C3, [MoO2L(EtOH)] (L: L1-L3), were characterized using elemental analysis, IR and 1H NMR spectroscopies, and conductivity measurements. By crystallizing ethanol-solvated solid complexes from an EtOH/DMSO mixture, DMSO-solvated complexes (C4-C6) suitable for X-ray crystallography were obtained. Crystal structure analysis supports the proposed complex structures and geometries, but the ethanol in the sixth coordination site has been replaced by DMSO. When the anticarcinogenic effects of the ligands and complexes (C1-C3) on the C6 cell line were examined, it was found that the complexes showed higher activity than the ligands. The C3 complex appears to have the best anti-cancer activity compared to doxorubicin. Additionally, all compounds were determined to have high total antioxidant capacity. Data obtained from theoretical studies (DFT and docking) support experimental studies.

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来源期刊
Biometals
Biometals 生物-生化与分子生物学
CiteScore
5.90
自引率
8.60%
发文量
111
审稿时长
3 months
期刊介绍: BioMetals is the only established journal to feature the important role of metal ions in chemistry, biology, biochemistry, environmental science, and medicine. BioMetals is an international, multidisciplinary journal singularly devoted to the rapid publication of the fundamental advances of both basic and applied research in this field. BioMetals offers a forum for innovative research and clinical results on the structure and function of: - metal ions - metal chelates, - siderophores, - metal-containing proteins - biominerals in all biosystems. - BioMetals rapidly publishes original articles and reviews. BioMetals is a journal for metals researchers who practice in medicine, biochemistry, pharmacology, toxicology, microbiology, cell biology, chemistry, and plant physiology who are based academic, industrial and government laboratories.
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