Oxoaporphine-Metformin Rhodium(III) Hybrid Ionic Complex With Antidiabetes and Anticancer Effects: New Insights From DFT Computations

IF 2.7 3区化学 Q3 CHEMISTRY, PHYSICAL

International Journal of Quantum Chemistry Pub Date : 2026-06-11 DOI:10.1002/qua.70244

Costantino Zazza, Nico Sanna, Felice Grandinetti

{"title":"Oxoaporphine-Metformin Rhodium(III) Hybrid Ionic Complex With Antidiabetes and Anticancer Effects: New Insights From DFT Computations","authors":"Costantino Zazza, Nico Sanna, Felice Grandinetti","doi":"10.1002/qua.70244","DOIUrl":null,"url":null,"abstract":"A recently proposed (J. Am. Chem. Soc. 2025, 147, 45 145) dual antidiabetic and anticancer metallodrug, obtained through the rational integration of the glucose-modulating agent metformin (Met) with a bioactive oxoaporphine alkaloid in the form of novel rhodium(III) complexes (Rh-Met) is investigated—for the first time—within the Density Functional Theory (DFT) framework using the Generalized Gradient Approximation (GGA). Supramolecular contacts stabilizing the [Rh(L1)Cl4]−/[Rh(L1)(Met)Cl2]+ ionic pair, which constitutes the Rh-Met drug in its crystallographic packing, are investigated by combining Quantum Theory of Atoms in Molecules (QTAIM) descriptors with the Independent Gradient Model based on Hirshfeld Partition (IGMH) visual analysis of intramolecular and intermolecular interactions. A comprehensive view, based on quantum mechanics (QM), is then provided about the nature of the mutual chemical interactions finely modulating the observed self-assembly in the deposited X-ray structure.","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 12","pages":""},"PeriodicalIF":2.7000,"publicationDate":"2026-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.70244","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.70244","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

A recently proposed (J. Am. Chem. Soc. 2025, 147, 45 145) dual antidiabetic and anticancer metallodrug, obtained through the rational integration of the glucose-modulating agent metformin (Met) with a bioactive oxoaporphine alkaloid in the form of novel rhodium(III) complexes (Rh-Met) is investigated—for the first time—within the Density Functional Theory (DFT) framework using the Generalized Gradient Approximation (GGA). Supramolecular contacts stabilizing the [Rh(L¹)Cl₄]⁻/[Rh(L¹)(Met)Cl₂]⁺ ionic pair, which constitutes the Rh-Met drug in its crystallographic packing, are investigated by combining Quantum Theory of Atoms in Molecules (QTAIM) descriptors with the Independent Gradient Model based on Hirshfeld Partition (IGMH) visual analysis of intramolecular and intermolecular interactions. A comprehensive view, based on quantum mechanics (QM), is then provided about the nature of the mutual chemical interactions finely modulating the observed self-assembly in the deposited X-ray structure.

Abstract Image

查看原文本刊更多论文

具有抗糖尿病和抗癌作用的氧阿波芬-二甲双胍铑杂化离子配合物：来自DFT计算的新见解

最近提议的（J. Am.）化学。本文首次利用广义梯度近似（GGA）在密度泛函理论（DFT）框架内研究了葡萄糖调节剂二甲双胍（Met）与生物活性氧阿波菲生物碱以新型铑（III）络合物（Rh-Met）的形式合理整合而获得的双重抗糖尿病和抗癌金属药物。结合分子原子量子理论（QTAIM）描述符和基于Hirshfeld分割的独立梯度模型（IGMH）对分子内和分子间相互作用的可视化分析，研究了稳定[Rh(L1)Cl4]−/[Rh(L1)(Met)Cl2]+离子对的超分子接触。然后，基于量子力学（QM）的综合观点提供了相互化学相互作用的性质，这些相互作用精细地调节了沉积x射线结构中观察到的自组装。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

International Journal of Quantum Chemistry 化学-数学跨学科应用

CiteScore

4.70

自引率

4.50%

发文量

185

审稿时长

2 months

期刊介绍： Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.