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Cancer is one of the most ancient disease known to humanity and its treatment remains complex and difficult. In the 1960 decade, studies and applications of coordination complexes are very promising in cancer treatment and a wide class of complexes were developed. Among the complexes, Ru-complexes are notorious for chemical properties that mimic Fe atoms properties in human metabolism further present a wide possibility of functional ligands. Ru (II)-η6-p-cymene-trifluorbenzylphosfone complex (Ru-cyTPh) is compose by p-cymene ligand that stabilizes Ru oxidation states and charge transfer mechanism, and phosphine ligand that is widely studied by large range of modification in structure. The DFT/B3LYP of Ru-cyTPh investigated the molecular stability of the molecule and frontier orbital interaction with Guanine-Cytosine (G-C) and Adenine-Thymine (A-T) nitrogenous basis pair. Electronic characterization by Pearson theory and Koopman theorem, predicts that Ru-cyTPh interacts with G-C basis pair specifically with Guanine molecule which reduces Ru-complex.

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DFT Simulations on Reactivity, Solvent, and Nitrogenous Base Pair Interactivity of the Ru-(II)-η6-p-Cymene-Trifluorbenzylphosfone Complex

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  • 发表日期：

    2026年

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  • Guilherme Bonifácio Rosa,
  • Alexandre Junio Camilo,
  • Karen Wohnrath,
  • Sergio Ricardo de Lazaro

摘要

Cancer is one of the most ancient disease known to humanity and its treatment remains complex and difficult. In the 1960 decade, studies and applications of coordination complexes are very promising in cancer treatment and a wide class of complexes were developed. Among the complexes, Ru-complexes are notorious for chemical properties that mimic Fe atoms properties in human metabolism further present a wide possibility of functional ligands. Ru (II)-η6-p-cymene-trifluorbenzylphosfone complex (Ru-cyTPh) is compose by p-cymene ligand that stabilizes Ru oxidation states and charge transfer mechanism, and phosphine ligand that is widely studied by large range of modification in structure. The DFT/B3LYP of Ru-cyTPh investigated the molecular stability of the molecule and frontier orbital interaction with Guanine-Cytosine (G-C) and Adenine-Thymine (A-T) nitrogenous basis pair. Electronic characterization by Pearson theory and Koopman theorem, predicts that Ru-cyTPh interacts with G-C basis pair specifically with Guanine molecule which reduces Ru-complex.