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Abstract <p>In the present study, the biphenyl ether group of triclosan was modified with an isoquinoline ring, resulting in the synthesis of a series of novel, biologically active [(benzoyloxy)phenyl]isoquinolinamines. The synthesized compounds were characterized by <sup>1</sup>H NMR, <sup>13</sup>C NMR, and ESI–HRMS, and their antibacterial activities were evaluated in comparison with the parent molecule against some Gram-positive and Gram-negative bacterial strains. Among the tested compounds, <i>N</i><sup>1</sup>-{6-[3-(benzyloxy)phenyl]isoquinolin-1-yl}ethane-1,2-diamine exhibited the highest potency with MIC 2 μg/mL against <i>S. aureus</i> and 8 μg/mL against <i>E. coli</i>. A molecular docking study of the novel [(benzoyloxy)phenyl]isoquinolinamine derivatives, conducted to gain atomic-level insight into their binding mechanism, revealed binding energies higher than that of triclosan—a result consistent with experimental observations.</p>

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Design, Synthesis, and In Vitro and In Silico Studies of Novel Isoquinoline Derivatives as Antibacterial Candidates

  • 期刊论文

  • 发表日期：

    2025年11月1日

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  • S. Raghunadh Acharyulu,
  • N. Srinivasu,
  • Srinivasadesikan Venkatesan

摘要

Abstract

In the present study, the biphenyl ether group of triclosan was modified with an isoquinoline ring, resulting in the synthesis of a series of novel, biologically active [(benzoyloxy)phenyl]isoquinolinamines. The synthesized compounds were characterized by 1H NMR, 13C NMR, and ESI–HRMS, and their antibacterial activities were evaluated in comparison with the parent molecule against some Gram-positive and Gram-negative bacterial strains. Among the tested compounds, N1-{6-[3-(benzyloxy)phenyl]isoquinolin-1-yl}ethane-1,2-diamine exhibited the highest potency with MIC 2 μg/mL against S. aureus and 8 μg/mL against E. coli. A molecular docking study of the novel [(benzoyloxy)phenyl]isoquinolinamine derivatives, conducted to gain atomic-level insight into their binding mechanism, revealed binding energies higher than that of triclosan—a result consistent with experimental observations.