SYNTHESIS, SPECTROSCOPIC AND MOLECULAR DOCKING STUDIES OF A COPPER(II) COMPLEX WITH 2- AMINO-5-ALLYLTHIO-1,3,4-THIADIAZOLE
In this study, new copper (II) complexes based on the ligand 2-amino-5-allylthio-1,3,4-thiadiazole (L) were synthesized, and their
structures were characterized using elemental analysis, IR spectroscopy, and thermal analysis (TG/DTA). Spectroscopic analyses
revealed that the [Cu(L)4Cl]Cl complex exhibits a tetragonal pyramidal geometry with monodentately coordinated ligands. Thermal
analysis confirmed the stability of the complex up to 180°C, with CuO forming as the final decomposition product. Molecular
docking studies demonstrated the high affinity of these complexes for human breast cancer (MCF-7 cell line) receptors, namely
ERα, HER2, and EGFR. Notably, the complex exhibited the highest binding energy with the ERα receptor (–7.40 kcal/mol),
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