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<p>Herein we report density functional theory (DFT) calculations, chloride displacement kinetics by thiourea entering ligands, in silico molecular docking, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions for four Pt(II) complexes: 2,6-bis(pyridyl)pyridine Pt(II) chloride (<b>Pt1</b>), 2,6-bis(pyrazolyl)pyridine Pt(II) chloride (<b>Pt2</b>), 2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine Pt(II) chloride (<b>Pt3</b>), and 2,6-bis(7-azaindolyl)pyridine Pt(II) chloride (<b>Pt4)</b>. Reactivity toward nucleophiles—thiourea (<b>Tu)</b>, N,N′-dimethylthiourea (<b>Dmtu</b>), and N,N,N′,N′-tetramethylthiourea (<b>Tmtu</b>), was governed by synergistic structural and electronic effects, supported by DFT-derived quantum chemical reactivity descriptors. Molecular docking studies indicate that these complexes may preferentially bind within the minor groove of DNA and interact with hydrophobic pockets of bovine serum albumin (BSA), suggesting potential favorable biomolecular interactions. Drug-likeness and ADMET predictions showed that most compounds are generally consistent with Lipinski’s rule of five, except for <b>Pt4,</b> which slightly exceeds the recommended molecular weight. Overall, the investigated Pt(II) complexes demonstrate properties that may be favorable for pharmacokinetic properties, and computational models suggest a potential anticancer activity, with predicted probabilities of efficacy of up to ~ 80% against ovarian cancer cells.</p>

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Structural effects of N-donor ligands of Pt(II) complexes: substitution kinetics, and theoretical models for bioavailability

  • 期刊论文

  • 发表日期：

    2026年7月6日

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  • Isaac M. Wekesa,
  • Gregory S. Smith,
  • Reinner O. Omondi,
  • Deogratius Jaganyi

摘要

Herein we report density functional theory (DFT) calculations, chloride displacement kinetics by thiourea entering ligands, in silico molecular docking, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions for four Pt(II) complexes: 2,6-bis(pyridyl)pyridine Pt(II) chloride (Pt1), 2,6-bis(pyrazolyl)pyridine Pt(II) chloride (Pt2), 2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine Pt(II) chloride (Pt3), and 2,6-bis(7-azaindolyl)pyridine Pt(II) chloride (Pt4). Reactivity toward nucleophiles—thiourea (Tu), N,N′-dimethylthiourea (Dmtu), and N,N,N′,N′-tetramethylthiourea (Tmtu), was governed by synergistic structural and electronic effects, supported by DFT-derived quantum chemical reactivity descriptors. Molecular docking studies indicate that these complexes may preferentially bind within the minor groove of DNA and interact with hydrophobic pockets of bovine serum albumin (BSA), suggesting potential favorable biomolecular interactions. Drug-likeness and ADMET predictions showed that most compounds are generally consistent with Lipinski’s rule of five, except for Pt4, which slightly exceeds the recommended molecular weight. Overall, the investigated Pt(II) complexes demonstrate properties that may be favorable for pharmacokinetic properties, and computational models suggest a potential anticancer activity, with predicted probabilities of efficacy of up to ~ 80% against ovarian cancer cells.