@article {50215,
	title = {Synthesis, crystal structure, spectroscopic, DFT and molecular docking studies of Copper(II/I) complexes of 2-amino-5-allylthio-1,3,4-thiadiazole: Structural insights and cytotoxicity studies},
	journal = {Journal of Molecular Structure},
	volume = {1375},
	year = {2026},
	month = {NOV},
	pages = {146918},
	type = {Article},
	abstract = {<p>
	Two novel copper complexes of 2-amino-5-allylthio-1,3,4-thiadiazole having the general formula [CuII(Thiaz)4Cl]Cl (1) and [CuI2(Thiaz)3](ClO4)2 (2) were synthesized under controlled conditions. The structural, electronic properties and thermal stability of the complexes were illustrated by various analytical techniques like single-crystal X-ray diffraction, elemental analysis, FT-IR, UV-Visible spectroscopy and TGA-DTA. The crystal structure of complex 1 exhibits a distorted square-pyramidal geometry around the Cu(II) center, whereas complex 2 shows a distorted tetrahedral geometry around the Cu(I) center. Density Functional Theory calculations provide an understanding of the localization of molecular orbitals, global reactivity descriptors and bioactivity profiling. In addition, in-silico docking showed stable interactions and high binding affinity of our complexes with key potential target proteins such as Estrogen Receptor Alpha (ER alpha), HER2 and EGFR, which are growth elevators of breast cancer tumors. In support of the in silico modelling, we have also illustrated the in vitro cytotoxicity of our thiadiazole complexes against the MCF-7 cell line, thereby providing scope to assess inhibitory (anticancer) activity and biocompatibility.</p>
},
	keywords = {1, 3, 4-thiadiazole, Breast cancer, copper complexes, Cytotoxicity, Molecular docking},
	issn = {0022-2860},
	doi = {10.1016/j.molstruc.2026.146918},
	author = {Torambetov, Batirbay and Atashov, Aziz and Leslee, Denzil Britto Christopher and Slyvka, Yurii and Singh, Anupam and Kumar, Rajesh and Bharty, M. K. and Gupta, Sushil K. and Kadirova, Shakhnoza and Pradeep, S. and Dastager, Syed G. and Gonnade, Rajesh}
}
