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<p>This study explores the design and synthesis of innovative triazole-carvacrol hybrid molecules via copper-catalyzed 1,3-dipolar cycloaddition reactions. Leveraging advanced computational drug design tools, the ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles of these compounds will be meticulously evaluated. Furthermore, molecular docking simulations will unravel the binding interactions and mechanisms with critical cancer therapy targets, including EGFR (PDB ID: 3POZ), BRAF V600E (PDB ID: 1UWJ), and Tubulin (PDB ID: 1SA0). By integrating cutting-edge synthesis and computational techniques, this work aims to uncover potent candidates with significant therapeutic potential in cancer treatment.</p>

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Carvacrol-Derived 1,2,3-Triazole Hybrids: Synthesis, Computational Insights, and Targeted Inhibition of EGFR, BRAF V600E, and Tubulin Enzymes

  • 期刊论文

  • 发表日期：

    2025年3月18日

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  • Mohamed Enneiymy,
  • Abdellah El Aissouq

摘要

This study explores the design and synthesis of innovative triazole-carvacrol hybrid molecules via copper-catalyzed 1,3-dipolar cycloaddition reactions. Leveraging advanced computational drug design tools, the ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles of these compounds will be meticulously evaluated. Furthermore, molecular docking simulations will unravel the binding interactions and mechanisms with critical cancer therapy targets, including EGFR (PDB ID: 3POZ), BRAF V600E (PDB ID: 1UWJ), and Tubulin (PDB ID: 1SA0). By integrating cutting-edge synthesis and computational techniques, this work aims to uncover potent candidates with significant therapeutic potential in cancer treatment.