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

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.

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