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August 12, 2026Scientific ReportsOpen Access

Rational design, synthesis, and antimicrobial evaluation of novel 1,2,3-triazole hybrids: structure–activity relationships, molecular docking, and DFT studies

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Authors

MSMohammed N. SallamAHA.M.A. HassanAAAbdullah Yahya Abdullah Alzahrani

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Overview

Rational design revealed antimicrobial effects of 1,2,3-triazole hybrids, suggesting new therapeutic options.

Key Points

  • To design, synthesize, and evaluate the antimicrobial properties of novel 1,2,3-triazole derivatives.
  • Synthesis and characterization of 2,4-dichlorophenyl–1,2,3-triazole derivatives with various moieties.
  • Evaluation of antimicrobial activity against Gram-positive, Gram-negative bacteria, and Candida albicans.
  • Molecular docking and DFT calculations to assess binding interactions and electronic properties.
  • Compound 3 showed broad-spectrum activity with MIC values of 22.5 mg/mL against E. coli, H. pylori, and C. albicans.
  • MIC values of 11.25 mg/mL against B. cereus and S. aureus were observed.
  • Structure-activity relationships indicated that lipophilicity and polarity balance are key to antimicrobial efficacy.

Cite This Study

Sallam et al. (2026) studied this question.

synapsesocial.com/papers/6a7c20ae06a85aed514b7ac2https://doi.org/10.1038/s41598-026-62695-w
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