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<p>The design of efficient delivery systems for urease inhibitors is a critical challenge in mitigating nitrogen loss in agriculture. In this work, we investigated the molecular recognition and inclusion of phosphoramidate (PHOS) derivatives within the cavities of <i>α</i>-, <i>β</i>-, and <i>γ</i>-cyclodextrins (CDs). A hierarchical computational strategy was employed using the ORCA 5.0 package, starting with geometry optimizations at the semiempirical GFN2-xTB level, followed by refined electronic energy calculations utilizing Density Functional Theory (DFT) with the range-separated hybrid functional ωB97X-D3 and the 6-31G(d,p) basis set. Solvation effects in water were accounted for using the Solvation Model based on Density (SMD), and the nature of host-guest stabilization was characterized via Non-Covalent Interaction (NCI) index analysis. We demonstrate that host cavity dimensions are the primary determinant of complex stability. Our results reveal that <i>β</i>-CD provides the optimal hydrophobic environment, exhibiting superior host-guest complementarity for PHOS compared to its α- and γ-congeners. This “optimal steric complementarity” fit maximizes stabilizing non-covalent interactions, yielding a denser network of hydrogen bonds and enhanced London dispersion forces within the <i>β</i>-CD framework. These findings provide a definitive molecular basis for the preference for <i>β</i>-CD in both gas and aqueous phases, offering a predictive blueprint for the rational design of advanced, controlled-release nitrogenous fertilizer formulations.</p>

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Influence of host cavity dimensions on the stability of cyclodextrin-based urease inhibitor formulations: a theoretical study

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月5日

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  • Rafaela Maia Della-Sávia Freitas,
  • Pollyanna Pinto Maia,
  • Clebio Soares Nascimento

摘要

The design of efficient delivery systems for urease inhibitors is a critical challenge in mitigating nitrogen loss in agriculture. In this work, we investigated the molecular recognition and inclusion of phosphoramidate (PHOS) derivatives within the cavities of α-, β-, and γ-cyclodextrins (CDs). A hierarchical computational strategy was employed using the ORCA 5.0 package, starting with geometry optimizations at the semiempirical GFN2-xTB level, followed by refined electronic energy calculations utilizing Density Functional Theory (DFT) with the range-separated hybrid functional ωB97X-D3 and the 6-31G(d,p) basis set. Solvation effects in water were accounted for using the Solvation Model based on Density (SMD), and the nature of host-guest stabilization was characterized via Non-Covalent Interaction (NCI) index analysis. We demonstrate that host cavity dimensions are the primary determinant of complex stability. Our results reveal that β-CD provides the optimal hydrophobic environment, exhibiting superior host-guest complementarity for PHOS compared to its α- and γ-congeners. This “optimal steric complementarity” fit maximizes stabilizing non-covalent interactions, yielding a denser network of hydrogen bonds and enhanced London dispersion forces within the β-CD framework. These findings provide a definitive molecular basis for the preference for β-CD in both gas and aqueous phases, offering a predictive blueprint for the rational design of advanced, controlled-release nitrogenous fertilizer formulations.