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<p>The increasing prevalence of drug-resistant microbial infections demands the development of novel antimicrobial agents with improved efficacy and safety profiles. In this study, a new series of bis-azole derivatives (5a–5m) was designed and synthesized via a click chemistry strategy to explore their antimicrobial potential. Structural confirmation was achieved using NMR, FTIR, and HRMS analyses. The resulting hybrids were evaluated for their antimicrobial efficacy against two Gram ( +) bacteria i.e. <i>B. subtilis</i>, <i>S. aureus</i> and two Gram (-) bacteria i.e. <i>P. aeruginosa</i>, <i>E. coli</i>, two animal fungal strains (<i>A. niger</i> and <i>C. albicans</i>), and three cotton-based plant pathogens (<i>M. phasolina</i>, <i>R. solani</i>, and <i>F. oxysporum</i>). Among the series, compound <b>5b</b> displayed the highest activity against the tested animal fungal pathogens, with a MIC value of 0.0206&#xa0;µmol/mL, and also demonstrated potent activity against plant pathogens (MIC: 0.0412&#xa0;µmol/mL) relative to reference drug Fluconazole. Compound <b>5f</b> displayed prominent antibacterial efficacy against <i>E. coli</i>, <i>B. subtilis</i>, and <i>P. aeruginosa</i>, with a MIC value of 0.0258&#xa0;µmol/mL, comparable to the standard drug Norfloxacin. Molecular docking studies further confirmed favorable binding interactions of compound <b>5f</b> with the <i>E. coli</i> DNA gyrase target exhibiting a binding energy of − 8.6&#xa0;kcal/mol, and of compound <b>5b</b> with the <i>C. albicans</i> sterol 14-alpha demethylase target, with a binding energy of − 10.5&#xa0;kcal/mol. In silico ADMET predictions indicated favorable drug-likeness and low toxicity profiles.</p> Graphical abstract <p></p>

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Rational design and synthesis of novel bis-azole hybrids: biological evaluation and computational insights

  • 期刊论文

  • 发表日期：

    2026年6月16日

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  • Sonia Rohilla,
  • Pratibha Periwal,
  • Vikas Verma,
  • Ritika Chouhan,
  • Vikramjeet Singh,
  • Ashwani Kumar,
  • Meenakshi Bhatia,
  • Navneet Goyal

摘要

The increasing prevalence of drug-resistant microbial infections demands the development of novel antimicrobial agents with improved efficacy and safety profiles. In this study, a new series of bis-azole derivatives (5a–5m) was designed and synthesized via a click chemistry strategy to explore their antimicrobial potential. Structural confirmation was achieved using NMR, FTIR, and HRMS analyses. The resulting hybrids were evaluated for their antimicrobial efficacy against two Gram ( +) bacteria i.e. B. subtilis, S. aureus and two Gram (-) bacteria i.e. P. aeruginosa, E. coli, two animal fungal strains (A. niger and C. albicans), and three cotton-based plant pathogens (M. phasolina, R. solani, and F. oxysporum). Among the series, compound 5b displayed the highest activity against the tested animal fungal pathogens, with a MIC value of 0.0206 µmol/mL, and also demonstrated potent activity against plant pathogens (MIC: 0.0412 µmol/mL) relative to reference drug Fluconazole. Compound 5f displayed prominent antibacterial efficacy against E. coli, B. subtilis, and P. aeruginosa, with a MIC value of 0.0258 µmol/mL, comparable to the standard drug Norfloxacin. Molecular docking studies further confirmed favorable binding interactions of compound 5f with the E. coli DNA gyrase target exhibiting a binding energy of − 8.6 kcal/mol, and of compound 5b with the C. albicans sterol 14-alpha demethylase target, with a binding energy of − 10.5 kcal/mol. In silico ADMET predictions indicated favorable drug-likeness and low toxicity profiles.

Graphical abstract