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Abstract <p>New classes of <i>N</i>-(4-acetylphenyl)-2-cyanoacetamide analogs were designed and synthesized using the Knoevenagel condensation. The synthesized analogs were characterized using IR, <sup>1</sup>H NMR, and <sup>13</sup>C NMR analytical techniques. The antimicrobial activities for prepared compounds were established, the compound containing thiazole ring was more active than other compounds against <i>P. aeruginosa</i>, <i>K. pneumonia</i>, <i>E. coli</i>, and <i>E. cloacae</i>, respectively. Furthermore, it showed a more sensitive compound against A549 cell lines. The docking and MD simulation were studied and were in matching with the practical study. Same compound was found to have the most negative binding affinity and bound with streptomycin to DNA gyrase B and the wild-type (apo-structure) of DNA gyrase B.</p>

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Synthesis and Biological Evaluation of New N-(4-Acetylphenyl)-2-cyanoacetamide Derivatives with Docking, and Molecular Dynamics Insights

  • 期刊论文

  • 发表日期：

    2025年1月1日

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  • M. Al-Ghorbani,
  • M. A. Gouda,
  • O. Alharbi,
  • K. A. Al-Mutairi,
  • R. Ramu

摘要

Abstract

New classes of N-(4-acetylphenyl)-2-cyanoacetamide analogs were designed and synthesized using the Knoevenagel condensation. The synthesized analogs were characterized using IR, 1H NMR, and 13C NMR analytical techniques. The antimicrobial activities for prepared compounds were established, the compound containing thiazole ring was more active than other compounds against P. aeruginosa, K. pneumonia, E. coli, and E. cloacae, respectively. Furthermore, it showed a more sensitive compound against A549 cell lines. The docking and MD simulation were studied and were in matching with the practical study. Same compound was found to have the most negative binding affinity and bound with streptomycin to DNA gyrase B and the wild-type (apo-structure) of DNA gyrase B.