Singh, VipinVipinSinghGupta, PrabalPrabalGuptaHaribabu, JebitiJebitiHaribabuMoraga, DanielDanielMoragaQuezada, DiegoDiegoQuezadaSreekanth, AnandaramAnandaramSreekanth2026-07-072026-07-072026-08INORGANIC CHEMISTRY COMMUNICATIONS, 190, 116867 (2026). https://doi.org/10.1016/j.inoche.2026.1168671387-70031879-0259https://hdl.handle.net/20.500.12740/24758The research includes the synthesis and characterization of several new thiosemicarbazone ligands and complexes. These ligands were functionalized with pyrrolidine and morpholine substituents after being generated from thiophene-3-carboxaldehyde. UV-Vis, FTIR, NMR, elemental analysis, and mass spectrometry were used to produce and analyze the corresponding dimeric Cu(II), Ni(II), and Zn(II) complexes. The electronic structure, molecule electrostatic potential, and HOMO-LUMO energies were revealed by Density Functional Theory simulations (B3LYP/LANL2DZ), suggesting their potential for bioactivity. Steady-state and synchronous photoluminescence spectroscopy assessed the interaction with bovine serum albumin (BSA);" results displayed significant quenching and microenvironmental changes near Trp-212. Cyclic voltammetry electrochemical studies uncovered quasi-reversible metal-centered redox processes in the Cu(II) complexes. Lastly, initial in vitro anticancer studies (MTT) on MDA-MB-231, T24 and MCF-10a cell lines showed significant cytotoxicity, especially for copper complexes, with low micromolar IC 5 0 values. SwissADME was employed to evaluate the molecules' pharmacokinetic traits and drug-likeness, revealing favorable lipophilicity, solubility, and bioavailability. Molecular docking against EGFR showed strong binding affinities (Delta G = -8.6 to -9.8 kcal/mol), reinforced by specific hydrogen bonds and pi-pi interactions. Ethidium bromide displacement fluorescence tests indicated intercalative and groove-binding modes with binding constants in the 10 4 -10 5 M -1 range, confirming binding to calf thymus DNA. These thiophene-based metal complexes are shown to be interesting candidates for additional development as metal-based anticancer medicines by this multi-technique study."ThiosemicarbazoneDNA bindingMolecular dockingAnticancerThiophene-3-carboxaldehydeArticulohttps://doi.org/10.1016/j.inoche.2026.116867