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<p>Quantitative Structure–Activity Relationship (QSAR) models rely heavily on descriptors like molecular connectivity indices to predict the physicochemical and biological properties of molecules. The <i>connectivity index</i> (<i>CI</i>) of a molecular graph is a numerical descriptor that is useful for understanding the structural features of a molecule. The use of molecular connectivity indices like the Randic index simplifies these complex molecular systems by reducing the structural information into a single descriptor. Specifically, first-order, second-order and third-order <i>Randic CIs</i> for cyclodextrins with 6 (<i>α-cyclodextrin</i>) and 7 (<i>β-cyclodextrin</i>) sugar rings are reported in the literature. The smallest cyclodextrins with 3 and 4 sugar units were discovered recently. In this work, we propose the <i>Randic</i> connectivity index of the smallest cyclodextrin with 3 and 4 sugar units. The approaches for deriving first-order, second-order and third-order CIs were developed from the molecular graph of cyclodextrin. The derived results are useful for determining the structural activity relationship between chemical structure and biological activity and in comparing different cyclodextrin-drug complexes. In specific, these analytical expressions provide a theoretical foundation for predicting the physicochemical properties of novel small-ring cyclodextrins in drug delivery applications.</p>

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Randic Connectivity Metrics for Small Cyclodextrin Molecules

  • 期刊论文

  • 发表日期：

    2026年4月17日

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  • K. Angammal,
  • P. Balaji,
  • K. Sivakumar

摘要

Quantitative Structure–Activity Relationship (QSAR) models rely heavily on descriptors like molecular connectivity indices to predict the physicochemical and biological properties of molecules. The connectivity index (CI) of a molecular graph is a numerical descriptor that is useful for understanding the structural features of a molecule. The use of molecular connectivity indices like the Randic index simplifies these complex molecular systems by reducing the structural information into a single descriptor. Specifically, first-order, second-order and third-order Randic CIs for cyclodextrins with 6 (α-cyclodextrin) and 7 (β-cyclodextrin) sugar rings are reported in the literature. The smallest cyclodextrins with 3 and 4 sugar units were discovered recently. In this work, we propose the Randic connectivity index of the smallest cyclodextrin with 3 and 4 sugar units. The approaches for deriving first-order, second-order and third-order CIs were developed from the molecular graph of cyclodextrin. The derived results are useful for determining the structural activity relationship between chemical structure and biological activity and in comparing different cyclodextrin-drug complexes. In specific, these analytical expressions provide a theoretical foundation for predicting the physicochemical properties of novel small-ring cyclodextrins in drug delivery applications.