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<p>The design of salicylhydroximate metallacrowns has attracted increasing attention over the years due to their unique structure and possible biological activity. Here, we demonstrate the differences in the conformation of metallamacrocycles based on salicylhydroxamic acid and its 5-substituted (Cl-, Br-, I-, and NO<sub>2</sub>-) derivatives. The geometric characteristics of intermolecular halogen and hydrogen bonds were investigated. Hirshfeld analysis of intermolecular interactions that have a crucial role in the 3D structure of these complexes was conducted. In all five complexes, the most significant interactions involve H…O, H…H, and H…C contacts, but the regions of the shortest intermolecular interactions vary significantly depending on the substituent. Electron density analysis revealing substituent influence was performed both for the salicylhydroxamic acids and the corresponding metallamacrocycles on the basis of DFT calculations. Metallamacrocyclic complexes based on the salicylhydroxamic acid and Cl- and Br-substituted acids do not exhibit biological activity relative to <i>Mycolicibacterium smegmatis</i>, a model for <i>Mycobacterium tuberculosis (M. tuberculosis)</i>. In contrast, the complexes bearing the I- and NO<sub>2</sub>- groups act bacteriostatically against <i>M. smegmatis</i> strain. However, they completely lose antibacterial activity towards <i>M. smegmatis</i> strain over time.</p> Graphical Abstract <p></p>

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Structural evaluation and antimycobacterial activity of pentacopper(II) metallamacrocyclic complexes of 5-substituted salicylhydroxamic acids

  • 期刊论文

  • 发表日期：

    2026年5月21日

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  • Marina A. Katkova,
  • Roman V. Rumyantcev,
  • Grigory Yu. Zhigulin,
  • Gennady V. Markin,
  • Irina G. Fomina,
  • Olga B. Bekker,
  • Sergey Yu. Ketkov,
  • Igor L. Eremenko

摘要

The design of salicylhydroximate metallacrowns has attracted increasing attention over the years due to their unique structure and possible biological activity. Here, we demonstrate the differences in the conformation of metallamacrocycles based on salicylhydroxamic acid and its 5-substituted (Cl-, Br-, I-, and NO2-) derivatives. The geometric characteristics of intermolecular halogen and hydrogen bonds were investigated. Hirshfeld analysis of intermolecular interactions that have a crucial role in the 3D structure of these complexes was conducted. In all five complexes, the most significant interactions involve H…O, H…H, and H…C contacts, but the regions of the shortest intermolecular interactions vary significantly depending on the substituent. Electron density analysis revealing substituent influence was performed both for the salicylhydroxamic acids and the corresponding metallamacrocycles on the basis of DFT calculations. Metallamacrocyclic complexes based on the salicylhydroxamic acid and Cl- and Br-substituted acids do not exhibit biological activity relative to Mycolicibacterium smegmatis, a model for Mycobacterium tuberculosis (M. tuberculosis). In contrast, the complexes bearing the I- and NO2- groups act bacteriostatically against M. smegmatis strain. However, they completely lose antibacterial activity towards M. smegmatis strain over time.

Graphical Abstract