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Hybrid 2-Quinolone-1,2,3-triazole Compounds: Rational Design, In Silico Optimization, Synthesis, Characterization,

Ayoub El-Mrabet1, Abderrahim Diane1, Rachid Haloui2

  • 1Laboratory of Applied Organic Chemistry, Faculty of Sciences and Techniques, Sidi Mohamed Ben Abdellah University, Route d'Imouzzer, P.O. Box 2202, Fez 30000, Morocco.

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|September 27, 2025
PubMed
Summary
This summary is machine-generated.

New hybrid molecules combining 2-quinolone and 1,2,3-triazole show potent antibacterial activity against resistant strains. These findings offer a promising avenue for developing novel antibiotics to combat the global health challenge of antimicrobial resistance.

Keywords:
1,2,3-triazole2-quinoloneQSAR modelingantibacterial activityantibiotic resistancedrug discoveryhybrid moleculesmolecular docking

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Area of Science:

  • Medicinal Chemistry
  • Antimicrobial Drug Discovery
  • Computational Chemistry

Background:

  • Antibiotic resistance is a critical global health threat requiring new therapeutic agents.
  • 2-quinolone and 1,2,3-triazole are pharmacophores with known antimicrobial properties.

Purpose of the Study:

  • To design and evaluate novel hybrid molecules integrating 2-quinolone and 1,2,3-triazole scaffolds.
  • To optimize antibacterial efficacy and drug-like properties of these hybrids.

Main Methods:

  • In silico design including QSAR, ADMET prediction, molecular docking, and dynamics simulations.
  • Synthesis and characterization using NMR, MS, FT-IR, and UV-Vis spectroscopy.
  • In vitro antibacterial evaluation determining minimum inhibitory concentrations (MICs).

Main Results:

  • A library of 29 hybrid molecules was designed and evaluated.
  • Synthesized compounds exhibited potent activity against Gram-positive and Gram-negative bacteria.
  • MIC values ranged from 0.019 to 1.25 mg/mL.

Conclusions:

  • 2-quinolone-triazole hybrids demonstrate significant potential as novel antibacterial agents.
  • These compounds offer a promising foundation for developing next-generation antibiotics.
  • The study addresses the urgent need for new treatments against antibiotic-resistant bacteria.