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<p>Two <i>N</i>′-(adamantan-2-ylidene)-substituted benzohydrazide derivatives, namely, <i>N</i>′-(adamantan-2-ylidene)-2,4-dichlorobenzohydrazide (<b>1</b>) and <i>N</i>′-(adamantan-2-ylidene)-3,4,5-trimethoxybenzohydrazide (<b>2</b>), were successfully synthesized and thoroughly characterized. Single-crystal X-ray diffraction analysis revealed that both compounds form robust molecular dimers stabilized by multiple hydrogen bonds, including N–H···O/N and C–H···O/N/Cl/π interactions. In the dichloro-substituted compound, numerous C–H···Cl interactions contribute to the stabilization of various molecular dimers in the solid state. Conversely, the trimethoxy-substituted derivative features numerous C–H···O interactions, which stabilize distinct molecular dimeric arrangements. Furthermore, the dichloro compound exhibits a Cl···Cl halogen bond, while the trimethoxy derivative demonstrates a tetrel bond involving methoxy groups. The energetics of the molecular dimers observed in these structures were analyzed, and the intermolecular interactions were further explored using atoms in molecules theory. Furthermore,&#xa0;<i>in vitro&#xa0;</i>antiproliferative activity, molecular docking, and molecular dynamic simulations were conducted to gain deeper insights into their bioactivity.</p>

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Experimental and computational investigations of two N′-(adamantan-2-ylidene)-substituted benzohydrazide derivatives: crystal structures, antiproliferative activity, molecular docking, and molecular dynamics simulations

  • 期刊论文

  • 发表日期：

    2025年5月23日

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  • Lamya H. Al-Wahaibi,
  • Annesha Chakraborty,
  • Eman T. Warda,
  • Olivier Blacque,
  • Hanan M. Hassan,
  • M. Judith Percino,
  • Ali A. El-Emam,
  • Subbiah Thamotharan

摘要

Two N′-(adamantan-2-ylidene)-substituted benzohydrazide derivatives, namely, N′-(adamantan-2-ylidene)-2,4-dichlorobenzohydrazide (1) and N′-(adamantan-2-ylidene)-3,4,5-trimethoxybenzohydrazide (2), were successfully synthesized and thoroughly characterized. Single-crystal X-ray diffraction analysis revealed that both compounds form robust molecular dimers stabilized by multiple hydrogen bonds, including N–H···O/N and C–H···O/N/Cl/π interactions. In the dichloro-substituted compound, numerous C–H···Cl interactions contribute to the stabilization of various molecular dimers in the solid state. Conversely, the trimethoxy-substituted derivative features numerous C–H···O interactions, which stabilize distinct molecular dimeric arrangements. Furthermore, the dichloro compound exhibits a Cl···Cl halogen bond, while the trimethoxy derivative demonstrates a tetrel bond involving methoxy groups. The energetics of the molecular dimers observed in these structures were analyzed, and the intermolecular interactions were further explored using atoms in molecules theory. Furthermore, in vitro antiproliferative activity, molecular docking, and molecular dynamic simulations were conducted to gain deeper insights into their bioactivity.