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<p>A new Schiff base, “ethyl 4-((4-hydroxybenzylidene)amino)benzoate” <b>(EHAB)</b> has been synthesized by condensing ethyl-4-aminobenzoate with 4-hydroxybenzaldehyde using ethanol. The synthesized Schiff base was characterized using various analytical techniques, including elemental (C, H, and N) analysis, UV–Visible spectroscopy, FT-IR, multinuclear (<sup>1</sup>H and <sup>13</sup>C) NMR, and TGA/DSC measurements. The Schiff base was further investigated for its DNA-binding affinity. The results indicate that the entitled compound has a moderate binding constant value and binds through an intercalation mode. Computational studies were performed using density functional theory at the B3LYP//def2-TZVP level to investigate structural properties, molecular electrostatic potential (MEP) maps, and infrared and UV-Visible absorption properties. Additionally, the binding of the Schiff base with DNA was evaluated through molecular docking studies, which yielded a binding score of – 6.68&#xa0;kcal/mol.</p>

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Design, spectroscopic characterization, DNA binding affinity, DFT, and docking simulations of a schiff base prepared from ethyl-4-aminobenzoate

  • 期刊论文

  • 发表日期：

    2026年1月7日

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  • Khurram Shahzad Munawar,
  • Saqib Ali,
  • Zahid Rashid,
  • Syed Mustansar Abbas,
  • Shabbir Hussain,
  • Muhammad Imran,
  • Saja Abdulrahman Althobaiti

摘要

A new Schiff base, “ethyl 4-((4-hydroxybenzylidene)amino)benzoate” (EHAB) has been synthesized by condensing ethyl-4-aminobenzoate with 4-hydroxybenzaldehyde using ethanol. The synthesized Schiff base was characterized using various analytical techniques, including elemental (C, H, and N) analysis, UV–Visible spectroscopy, FT-IR, multinuclear (1H and 13C) NMR, and TGA/DSC measurements. The Schiff base was further investigated for its DNA-binding affinity. The results indicate that the entitled compound has a moderate binding constant value and binds through an intercalation mode. Computational studies were performed using density functional theory at the B3LYP//def2-TZVP level to investigate structural properties, molecular electrostatic potential (MEP) maps, and infrared and UV-Visible absorption properties. Additionally, the binding of the Schiff base with DNA was evaluated through molecular docking studies, which yielded a binding score of – 6.68 kcal/mol.