<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Torambetov, Batirbay</style></author><author><style face="normal" font="default" size="100%">Atashov, Aziz</style></author><author><style face="normal" font="default" size="100%">Leslee, Denzil Britto Christopher</style></author><author><style face="normal" font="default" size="100%">Slyvka, Yurii</style></author><author><style face="normal" font="default" size="100%">Singh, Anupam</style></author><author><style face="normal" font="default" size="100%">Kumar, Rajesh</style></author><author><style face="normal" font="default" size="100%">Bharty, M. K.</style></author><author><style face="normal" font="default" size="100%">Gupta, Sushil K.</style></author><author><style face="normal" font="default" size="100%">Kadirova, Shakhnoza</style></author><author><style face="normal" font="default" size="100%">Pradeep, S.</style></author><author><style face="normal" font="default" size="100%">Dastager, Syed G.</style></author><author><style face="normal" font="default" size="100%">Gonnade, Rajesh</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">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</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Molecular Structure</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">1</style></keyword><keyword><style  face="normal" font="default" size="100%">3</style></keyword><keyword><style  face="normal" font="default" size="100%">4-thiadiazole</style></keyword><keyword><style  face="normal" font="default" size="100%">Breast cancer</style></keyword><keyword><style  face="normal" font="default" size="100%">copper complexes</style></keyword><keyword><style  face="normal" font="default" size="100%">Cytotoxicity</style></keyword><keyword><style  face="normal" font="default" size="100%">Molecular docking</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2026</style></year><pub-dates><date><style  face="normal" font="default" size="100%">NOV</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">1375</style></volume><pages><style face="normal" font="default" size="100%">146918</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	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.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;
	Foreign&lt;/p&gt;
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	4.9&lt;/p&gt;
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Torambetov, Batirbay</style></author><author><style face="normal" font="default" size="100%">Khojabaeva, Gulnaz</style></author><author><style face="normal" font="default" size="100%">Bharty, M. K.</style></author><author><style face="normal" font="default" size="100%">Gupta, Sushil K.</style></author><author><style face="normal" font="default" size="100%">Kadirova, Shakhnoza</style></author><author><style face="normal" font="default" size="100%">Pradeep, S.</style></author><author><style face="normal" font="default" size="100%">Dastager, Syed G.</style></author><author><style face="normal" font="default" size="100%">Gonnade, Rajesh G.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Transition metal complexes of Thiadiazole-Picolinic acid: Crystal structures, DFT insights and anticancer activity</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Molecular Structure</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Anti-cancer activity</style></keyword><keyword><style  face="normal" font="default" size="100%">crystal structure</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT calculation</style></keyword><keyword><style  face="normal" font="default" size="100%">MCF-7 cell line</style></keyword><keyword><style  face="normal" font="default" size="100%">Picolinic acid</style></keyword><keyword><style  face="normal" font="default" size="100%">Thiadiazole complexes</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2026</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAR 5</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">1354</style></volume><pages><style face="normal" font="default" size="100%">144763</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Five novel transition metal complexes [Ni(H2aeth)2(Pic)2] (1), [Co(H2aeth)2(Pic)2] (2), [Ni(H2aeth)2(Pic)(HPic)] ClO4 (3), [Co(H2aeth)2(Pic)(HPic)]ClO4 (4) and [Zn(H2aeth)2 (Pic)(HPic)]ClO4 (5) were synthesized using a 2amino-5-ethylthio-1,3,4-thiadiazole (H2aeth) and picolinic acid (HPic) as co-ligands. These complexes were characterized by FT-IR, UV-Vis., X-ray photoelectron spectroscopy, TG-DTA, and single-crystal X-ray techniques. Crystallographic analysis confirmed distorted octahedral geometries around the metal centers with extensive hydrogen bonding networks promoting supramolecular assembly in the solid state. X-ray photoelectron spectroscopy (XPS), validated the +2 oxidation state of each metal center. Thermal studies indicated multistep decomposition processes resulting in the formation of metal oxides. Density functional theory (DFT) and timedependent DFT calculations were employed to explore electronic structures and predict UV-Vis. transitions, which showed good agreement with experimental data. Frontier molecular orbital (FMO) analysis revealed that Ni(II) complexes 1 and 3 are softer and more reactive, consistent with their observed biological activity. The anticancer potential of complexes 1-5 was evaluated in vitro using the MCF-7 human breast cancer cell line and the MTT assay. Complex 1 exhibited the strongest cytotoxicity (IC50 = 26.5 mu g/mL) followed by complexes 3 (34.9 mu g/mL), 4 (46.4 mu g/mL), 2 (81.1 mu g/mL), and 5 (103.3 mu g/mL). The observed activity trends correlate with metal identity and coordination environment, underlining the role of electronic and structural factors in modulating bioactivity. These findings suggest that thiadiazole-picolinate metal complexes, particularly those based on Ni (II), are promising scaffolds for anticancer drug development.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;
	Foreign&lt;/p&gt;
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	4.0&lt;/p&gt;
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