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<p>In this study, we focused on the synthesis, structural identification, and biological activity evaluation of a new class of hybridheterocyclic compounds with 1,2,4-triazole and benzimidazole cores. These hybrid compounds (4a-g) were synthesized in good yields through the <i>N</i>-alkylation and condensation reactions. The structural identification of all prepared compounds was confirmed by <sup>1</sup>H NMR, <sup>13</sup>C NMR, FT-IR, LC-PDA, and LC-MS/MS (ESI) analysis. sA correlation between experimental and theoretical NMR and FTIR analyses using DFT calculations at the B3LYP/6-311G++(d, p) was performed to validate the obtained compounds, all established models proved to have excellent statistical values (R<sup>2</sup> &gt; 0.99). Furthermore, the frontier molecular orbital interactions, global reactivity indexes, and energy profile of the synthesis mechanism of the benzimidazole compounds were performed using DFT calculations to explore the possible mechanisms behind the construction of desired products. Furthermore, the antibacterial activity of the produced compounds is assessed against two human pathogenic bacteria: <i>E. coli</i> (CIP 54127) and <i>Staphylococcus aureus</i> (CIP 53154) and the results show that compound 4b exhibits the most potent activity. A molecular docking analysis is carried out to verify the experimental results gained in antibacterial activity and to evaluate the potential interactions between the most active drugs and the target enzymes.</p>

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Novel 1,2,4-triazole–benzimidazole Hybrids as Potential Bioactive Scaffolds: Synthesis, Mechanistic and Molecular Docking Studies

  • 期刊论文

  • 发表日期：

    2026年8月1日

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  • Khaoula Oudghiri,
  • Az-eddine El Mansouri,
  • Meriem Rafya,
  • Noura Aflak,
  • Hanane Choubbane,
  • Adib Ghaleb,
  • Hassan B. Lazrek,
  • Lahoucine Bahsis,
  • Moha Taourirte

摘要

In this study, we focused on the synthesis, structural identification, and biological activity evaluation of a new class of hybridheterocyclic compounds with 1,2,4-triazole and benzimidazole cores. These hybrid compounds (4a-g) were synthesized in good yields through the N-alkylation and condensation reactions. The structural identification of all prepared compounds was confirmed by 1H NMR, 13C NMR, FT-IR, LC-PDA, and LC-MS/MS (ESI) analysis. sA correlation between experimental and theoretical NMR and FTIR analyses using DFT calculations at the B3LYP/6-311G++(d, p) was performed to validate the obtained compounds, all established models proved to have excellent statistical values (R2 > 0.99). Furthermore, the frontier molecular orbital interactions, global reactivity indexes, and energy profile of the synthesis mechanism of the benzimidazole compounds were performed using DFT calculations to explore the possible mechanisms behind the construction of desired products. Furthermore, the antibacterial activity of the produced compounds is assessed against two human pathogenic bacteria: E. coli (CIP 54127) and Staphylococcus aureus (CIP 53154) and the results show that compound 4b exhibits the most potent activity. A molecular docking analysis is carried out to verify the experimental results gained in antibacterial activity and to evaluate the potential interactions between the most active drugs and the target enzymes.