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<p>Nitrosourea (NuD) is a prominent chemotherapeutic agent that requires precise sensing methods to optimize its therapeutic application. This study utilizes the efficacy of C<sub>6</sub>O<sub>6</sub>Li<sub>6</sub> (COLi) organometallic surface for the swift identification of nitrosourea drugs. The DFT approach involved the application of the B3LYP-D3/6-31G(d,p) functional to investigate its different features. These features include adsorption properties, frontier molecular orbitals (FMO), natural bond orbital (NBO), global indices of reactivity, density of states, topological analysis, and sensing mechanism. The lower adsorption energies of new systems range from −&#xa0;49.52&#xa0;kcal/mol to −&#xa0;28.99&#xa0;kcal/mol. The adsorption process results in a decrease in the energy gap according to FMOs. The two complexes HaO-COLi and HaLi-COLi exhibit the lowest energy gap of 0.695&#xa0;eV and 0.833&#xa0;eV respectively among all systems. This low gap enhances the sensor response of 0.359 and 0.322 and faster recovery time of 2.95 × 10<sup>–7</sup>&#xa0;s and 1.20 × 10<sup>–7</sup>&#xa0;s in these two systems. The global reactivity indices reveal that they have high softness (1.438&#xa0;eV and 1.201&#xa0;eV), and low hardness (0.348&#xa0;eV and 0.416&#xa0;eV), suggesting a high reactivity and low stability. Thus, the COLi surface functions as a very sensitive sensor exhibiting a superior response in HaO-COLi and HaLi-COLi complexes.</p> Graphical Abstract <p></p>

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The Dual Role of C6O6Li6 Nanomaterial in Sensing and Drug Delivery of Nitrosourea: a DFT Perspective

  • 期刊论文

  • 发表日期：

    2025年4月29日

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  • Hafiz Ali Rizwan,
  • Muhammad Usman Khan,
  • Muhammad Ramzan Saeed Ashraf Janjua,
  • Abida Anwar,
  • Munazza Idrees,
  • Nasir A. Siddiqui

摘要

Nitrosourea (NuD) is a prominent chemotherapeutic agent that requires precise sensing methods to optimize its therapeutic application. This study utilizes the efficacy of C6O6Li6 (COLi) organometallic surface for the swift identification of nitrosourea drugs. The DFT approach involved the application of the B3LYP-D3/6-31G(d,p) functional to investigate its different features. These features include adsorption properties, frontier molecular orbitals (FMO), natural bond orbital (NBO), global indices of reactivity, density of states, topological analysis, and sensing mechanism. The lower adsorption energies of new systems range from − 49.52 kcal/mol to − 28.99 kcal/mol. The adsorption process results in a decrease in the energy gap according to FMOs. The two complexes HaO-COLi and HaLi-COLi exhibit the lowest energy gap of 0.695 eV and 0.833 eV respectively among all systems. This low gap enhances the sensor response of 0.359 and 0.322 and faster recovery time of 2.95 × 10–7 s and 1.20 × 10–7 s in these two systems. The global reactivity indices reveal that they have high softness (1.438 eV and 1.201 eV), and low hardness (0.348 eV and 0.416 eV), suggesting a high reactivity and low stability. Thus, the COLi surface functions as a very sensitive sensor exhibiting a superior response in HaO-COLi and HaLi-COLi complexes.

Graphical Abstract