Enneiymy Mohamed, El Aissouq Abdellah
Laboratory of Organic and Physical Chemistry, Applied Bioorganic Chemistry Team, Faculty of Sciences, Ibnou Zohr University, Agadir, Morocco.
Laboratory of Processes, Materials, and Environment (LPME), Faculty of Science and Technology, Sidi Mohamed Ben Abdellah University, Fez, Morocco.
J Fluoresc. 2025 Mar 18. doi: 10.1007/s10895-025-04232-y.
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.
本研究通过铜催化的1,3-偶极环加成反应探索创新的三唑-香芹酚杂化分子的设计与合成。利用先进的计算药物设计工具，将对这些化合物的ADMET（吸收、分布、代谢、排泄和毒性）概况进行细致评估。此外，分子对接模拟将揭示与关键癌症治疗靶点（包括表皮生长因子受体（PDB ID：3POZ）、BRAF V600E（PDB ID：1UWJ）和微管蛋白（PDB ID：1SA0））的结合相互作用及机制。通过整合前沿的合成和计算技术，这项工作旨在发现具有显著癌症治疗潜力的强效候选物。
