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<p>A novel platinum(IV) supramolecular complex; <b>[PtCl</b><sub><b>2</b></sub><b>(2,2′-bipy)</b><sub><b>2</b></sub><b>](PtCl</b><sub><b>6</b></sub><b>)</b> was synthesized in aqueous acetonitrile solution at ambient temperature with constant stirring. The structure was confirmed by elemental analysis, FT-IR, UV–vis, NMR spectroscopy, and single-crystal X-ray diffraction, revealing a unique distorted octahedral geometry and a three-dimensional network stabilized by hydrogen bonding and π–π stacking. DNA binding studies, including electronic absorption titration and viscometry, indicated a groove binding mechanism with a binding constant (K<sub>b</sub>) of 5.00 × 10⁶&#xa0;M<sup>−1</sup>. Molecular docking with DNA (PDB ID: 1BNA) and cancer-related proteins (PDB codes: 3ig7, 3eqm, 4fm9) supports these interactions, while in vitro anticancer assays demonstrated potent cytotoxicity with IC₅₀ values of 41.37&#xa0;μM for HepG2, 47.62&#xa0;μM for HCT116, and 73.90&#xa0;μM for MDA-MB-231 cells, outperforming cisplatin in selectivity. This study not only advances our understanding of structure–activity relationships in platinum-based complexes but also highlights the potential of this complex as a promising candidate for developing more effective and less toxic anticancer agents.</p>

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Synthesis, crystal structural description, DNA binding, molecular docking, and anticancer evaluation of the novel platinum(IV) supramolecular complex

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年4月18日

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  • Doaa Domyati,
  • Ehab M. M. Ali,
  • Mostafa A. Hussien,
  • Bambar Davaasuren,
  • Mariusz Jaremko,
  • Mohamed M. El-bendary

摘要

A novel platinum(IV) supramolecular complex; [PtCl2(2,2′-bipy)2](PtCl6) was synthesized in aqueous acetonitrile solution at ambient temperature with constant stirring. The structure was confirmed by elemental analysis, FT-IR, UV–vis, NMR spectroscopy, and single-crystal X-ray diffraction, revealing a unique distorted octahedral geometry and a three-dimensional network stabilized by hydrogen bonding and π–π stacking. DNA binding studies, including electronic absorption titration and viscometry, indicated a groove binding mechanism with a binding constant (Kb) of 5.00 × 10⁶ M−1. Molecular docking with DNA (PDB ID: 1BNA) and cancer-related proteins (PDB codes: 3ig7, 3eqm, 4fm9) supports these interactions, while in vitro anticancer assays demonstrated potent cytotoxicity with IC₅₀ values of 41.37 μM for HepG2, 47.62 μM for HCT116, and 73.90 μM for MDA-MB-231 cells, outperforming cisplatin in selectivity. This study not only advances our understanding of structure–activity relationships in platinum-based complexes but also highlights the potential of this complex as a promising candidate for developing more effective and less toxic anticancer agents.