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<p>A novel hydrazone derivative, (E)-N’-(1-(4-(piperidin-1-yl) phenyl) ethylidene) benzohydrazide, was synthesized using an ultrasound-assisted method and characterized by FT-IR, <sup>1</sup>H NMR, and <sup>13</sup>C NMR spectroscopy. DFT studies performed on the Rowan platform at the r<sup>2</sup>SCAN-D4/vDZP level revealed a stable molecular geometry with a HOMO–LUMO energy gap value of 2.63&#xa0;eV to support the statement on balanced reactivity and stability. The moderate energy gap indicates that the compound possesses both reasonable molecular stability and favorable chemical reactivity. Molecular docking against the target protein (2YCF) showed strong binding affinity (− 7.9&#xa0;kcal/mol). The compound also demonstrated promising anticancer activity against A549 lung cancer cells with an IC<sub>50</sub> value of 9.17 µM, accompanied by increased ROS generation and reduced mitochondrial membrane potential, indicating apoptosis induction. These results suggest that the synthesized hydrazone derivative may serve as a potential anticancer candidate.</p>

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Targeting A549 cells: the synthesis and multi-omic characterization of a high-affinity hydrazone derivative

  • 期刊论文

  • 发表日期：

    2026年6月20日

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  • Poorasamy Punithavalli,
  • Ezhumalai Sivaprakash,
  • Antony Baburajan Therasa Alphonsa

摘要

A novel hydrazone derivative, (E)-N’-(1-(4-(piperidin-1-yl) phenyl) ethylidene) benzohydrazide, was synthesized using an ultrasound-assisted method and characterized by FT-IR, 1H NMR, and 13C NMR spectroscopy. DFT studies performed on the Rowan platform at the r2SCAN-D4/vDZP level revealed a stable molecular geometry with a HOMO–LUMO energy gap value of 2.63 eV to support the statement on balanced reactivity and stability. The moderate energy gap indicates that the compound possesses both reasonable molecular stability and favorable chemical reactivity. Molecular docking against the target protein (2YCF) showed strong binding affinity (− 7.9 kcal/mol). The compound also demonstrated promising anticancer activity against A549 lung cancer cells with an IC50 value of 9.17 µM, accompanied by increased ROS generation and reduced mitochondrial membrane potential, indicating apoptosis induction. These results suggest that the synthesized hydrazone derivative may serve as a potential anticancer candidate.