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<p>A new coordinated polymer [Ag(H<sub>2</sub>O)(bpp)][Ag(bpp)](tdc).7H<sub>2</sub>O was synthesized by the reaction of silver nitrate with 1,3-di(4-pyridyl)propane (bpp) and 2,5-thiophenedicarboxylic acid (H<sub>2</sub>tdc). The 3D supramolecular structure of the polymer was investigated using single-crystal X-ray diffraction and Hirshfeld surface analysis. The two crystallographic independent Ag1 and Ag2 atoms have different coordination environments: Ag1 is tri-coordinated in an N<sub>2</sub>O environment, while Ag2 adopts a linear coordination realized by two py N donors. Based on Hirshfeld surface calculations, the O⋅⋅⋅H (47.2%), H⋅⋅⋅H (19.9%), C⋅⋅⋅H (18.9%), and S⋅⋅⋅H (13.2%) interactions are the most important contributions to the surface contacts in the supramolecular structure of the studied complex. In order to assess the crystal stability, computational analysis allowed us to evaluate the electronic distribution, the HOMO-LUMO energy gap, and the different types of bond energy. The QTAIM topological analysis was used to investigate the type and nature of compound’s interactions in detail. The complex demonstrated low toxicity to normal human lymphocyte cells (HLCs). On the other hand, cell imaging and reduced glutathione studies verified the cytotoxicity of Ag(I)-CP towards MCF-7 cancer cells and an IC50 value of 43 ug/mL, close to the chemotherapeutic drug 5-Fluorouracil, was quantified by MTT assay.</p> Graphical Abstract <p></p>

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Undulated 1D Polymeric Chains of Ag(I) Turning into a 3D Network by Carboxylate Ions and Water Molecules: Hirshfeld Surface Analysis, Insights from DFT Applications and Study of Cytotoxicity, Oxidative Stress in HLCs and MCF-7 Cells

  • 期刊论文

  • 发表日期：

    2025年3月8日

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  • Shovan Barman,
  • Rumi Mahata,
  • Sujata Maiti Choudhury,
  • Paula Brandão,
  • Ennio Zangrando,
  • Bouzid Gassoumi,
  • Houcine Ghalla,
  • Sudipta Dalai

摘要

A new coordinated polymer [Ag(H2O)(bpp)][Ag(bpp)](tdc).7H2O was synthesized by the reaction of silver nitrate with 1,3-di(4-pyridyl)propane (bpp) and 2,5-thiophenedicarboxylic acid (H2tdc). The 3D supramolecular structure of the polymer was investigated using single-crystal X-ray diffraction and Hirshfeld surface analysis. The two crystallographic independent Ag1 and Ag2 atoms have different coordination environments: Ag1 is tri-coordinated in an N2O environment, while Ag2 adopts a linear coordination realized by two py N donors. Based on Hirshfeld surface calculations, the O⋅⋅⋅H (47.2%), H⋅⋅⋅H (19.9%), C⋅⋅⋅H (18.9%), and S⋅⋅⋅H (13.2%) interactions are the most important contributions to the surface contacts in the supramolecular structure of the studied complex. In order to assess the crystal stability, computational analysis allowed us to evaluate the electronic distribution, the HOMO-LUMO energy gap, and the different types of bond energy. The QTAIM topological analysis was used to investigate the type and nature of compound’s interactions in detail. The complex demonstrated low toxicity to normal human lymphocyte cells (HLCs). On the other hand, cell imaging and reduced glutathione studies verified the cytotoxicity of Ag(I)-CP towards MCF-7 cancer cells and an IC50 value of 43 ug/mL, close to the chemotherapeutic drug 5-Fluorouracil, was quantified by MTT assay.

Graphical Abstract