Abstract

A new thiosemicarbazone derivative ligand N-(4-chlorophenyl)-2-(pyridin-2-ylmethylene)hydrazine-1-carbothioamide (HL) and its zinc(II) complex [ZnL₂]·CH₂Cl₂ (1) are prepared and characterized by elemental analysis, FTIR and ¹H NMR spectroscopy, and single crystal X-ray diffraction (for 1). The X-ray analysis reveals that the zinc atom is octahedrally coordinated by two N^PyN^imineS^thiolate -donor ligands with the mer form. The HL ligand is deprotonated during the complexation process through the thiol group. In the crystal network of 1, the N–H⋯S hydrogen bonds form \(\text{R}_{2}^{2}\)(8) hydrogen bond motifs. In addition, the crystal network is more stabilized by π–π stacking and C–H⋯π interactions. The ability of complex 1 to interact with ten selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II, and B-DNA) is investigated by docking studies. The results show that in many cases, complex 1 can interact with proteins better than doxorubicin.

中文翻译：

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研究一种新的基于硫代氨基脲的配体及其 Zn(II) 复合物对蛋白质和 DNA 的结合能力：光谱、结构、理论和对接研究

摘要

一种新型氨基硫脲衍生物配体N- (4-氯苯基)-2-(吡啶-2-基亚甲基)肼-1-碳硫酰胺(HL)及其锌(II)配合物[ZnL ₂ ]·CH ₂ Cl ₂ ( 1 )是制备并通过元素分析、FTIR 和¹ H NMR 光谱和单晶 X 射线衍射（对于1）进行表征。X 射线分析表明，锌原子由两个 N ^Py N^亚胺S^硫醇盐供体配体以mer形式八面体配位。HL 配体在络合过程中通过硫醇基团去质子化。在水晶网1，N–H⋯S 氢键形成\(\text{R}_{2}^{2}\) (8) 个氢键基序。此外，晶体网络通过 π-π 堆积和 C-H⋯π 相互作用更加稳定。通过对接研究研究复合物1与十种选定的生物大分子（BRAF 激酶、CatB、DNA 回旋酶、HDAC7、rHA、RNR、TrxR、TS、Top II 和 B-DNA）相互作用的能力。结果表明，在许多情况下，复合物1与蛋白质的相互作用比阿霉素更好。