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BMC chemistry. 2025 Apr 18;19(1):102. doi: 10.1186/s13065-025-01472-8 Q24.62025

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

新型铂(IV)超分子配合物的合成、晶体结构描述、DNA结合、分子对接及抗肿瘤评价 翻译改进

Doaa Domyati  1, Ehab M M Ali  2  3, Mostafa A Hussien  4  5, Bambar Davaasuren  6, Mariusz Jaremko  7, Mohamed M El-Bendary  8  9

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作者单位

  • 1 College of Science, Department of Chemistry, University of Jeddah, 21959, Jeddah, Saudi Arabia. Dmdomyati@uj.edu.sa.
  • 2 Biochemistry Department, Faculty of Science, King Abdulaziz University, 21589, Jeddah, Saudi Arabia.
  • 3 Division of Biochemistry, Department of Chemistry, Faculty of Science, Tanta University, Tanta, 31527, Egypt.
  • 4 Department of Chemistry, Faculty of Science, King Abdulaziz University, P.O. Box 80203, 21589, Jeddah, Saudi Arabia.
  • 5 Department of Chemistry, Faculty of Science, Port Said University, Port Said, 42521, Egypt.
  • 6 Core Labs, King Abdullah University of Science and Technology (KAUST), 23955-6900, Thuwal, Saudi Arabia.
  • 7 Biological and Environmental Science and Engineering (BESE) Division, King Abdullah University of Science and Technology (KAUST), 23955-6900, Thuwal, Saudi Arabia.
  • 8 College of Science, Department of Chemistry, University of Jeddah, 21959, Jeddah, Saudi Arabia. mmesmaeel@uj.edu.sa.
  • 9 Chemistry Department, Faculty of Science, Tanta University, Tanta, 31527, Egypt. mmesmaeel@uj.edu.sa.

    • DOI: 10.1186/s13065-025-01472-8 PMID: 40251673

    摘要 中英对照阅读

    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.

    Keywords: 2,2′-Bipyridine; Anticancer evaluation; DNA binding; Molecular docking; Platinum(IV); Structural characterization.

    Keywords：synthesis; crystal structural description; DNA binding; molecular docking

    一种新的铂（IV）超分子复合物；[PtCl2(2,2'-bipy)2](PtCl6)在室温下通过恒定搅拌的乙腈水溶液中合成。通过元素分析、FT-IR、UV-vis、NMR光谱和单晶X射线衍射确认了其结构，揭示了一种独特的扭曲八面体几何形状，并且通过氢键和π-π堆积作用稳定了一个三维网络。DNA结合研究，包括电子吸收滴定和粘度测量，表明该复合物采用沟槽结合机制，结合常数（Kb）为5.00 × 10⁶ M-1。与DNA (PDB ID: 1BNA) 和癌症相关蛋白 (PDB codes: 3ig7, 3eqm, 4fm9) 的分子对接支持了这些相互作用，而体外抗肿瘤试验则展示了对HepG2、HCT116和MDA-MB-231细胞的显著细胞毒性，IC₅₀值分别为41.37 μM、47.62 μM 和 73.90 μM，并且在选择性上优于顺铂。这项研究不仅推进了我们对基于铂复合物结构活性关系的理解，还突显了该复合物作为开发更有效和毒性更低的抗肿瘤剂候选者的潜力。

    关键词：2,2′-联吡啶；抗肿瘤评估；DNA结合；分子对接；铂（IV）；结构表征。

    关键词：合成; 晶体结构描述; DNA结合; 分子对接

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    ISSN：N/A

    e-ISSN：2661-801X

    IF/分区：4.6/Q2

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