Choudhury, Rizwana BegumShahnowaz, ToufiqueMukherjee, SouryadeepBaildya, NabajyotiSahin, OnurChoudhury, Nurul AlamRoy, Subhadip2026-04-252026-04-2520260022-28601872-8014https://doi.org/10.1016/j.molstruc.2026.145504https://hdl.handle.net/11486/8299A new Hg(II) complex 1 was synthesised from a 3-methoxysalicylaldehyde-4-methylthiosemicarbazone ligand (H2L) via one-pot reaction and characterized by FT-IR, 1H NMR, mass spectroscopy, elemental analysis, and single-crystal X-ray diffraction analysis. The complex 1 adopts a distorted seesaw [HgN2S2] coordination geometry. Coordination to Hg(II) promotes a thione-thiol tautomeric conversion in the ligand (H2L), forming a deprotonated thiolate donor. Structural analysis, combined with Hirshfeld surface and enrichment ratio evaluations, unveiled that O & ctdot;H and C & ctdot;C contacts play dominant roles in supramolecular stabilization. Density Functional Theory (DFT) analysis suggests a substantial amount of charge transfer from H2L to Hg(II). These results highlight how the interplay between coordination-induced tautomerism and noncovalent forces governs the molecular organization of the Hg(II) complex. Furthermore, the antibacterial efficacies of Hg(II) complex 1 and the free ligand (H2L) towards Gram-positive bacterial strains (viz. Staphylococcus cohnii, Mammaliicoccus lentus, Bacillus cereus, and Corynebacterium stationis) and Gram-negative bacterial strains (viz. Klebsiella pneumoniae, Enterobacter cloacae, Salmonella enterica, and Shigella sonnei) have been evaluated. Moreover, to explore the mechanism of the antibacterial action of 1, time-kill kinetic assay, deoxyribonucleic acid (DNA) cleavage potential, and molecular docking studies are performed.eninfo:eu-repo/semantics/closedAccessMercury(ii) complexThiosemicarbazoneHirshfeldDFT studiesAntibacterial propertiesArticle136010.1016/j.molstruc.2026.1455042-s2.0-105029465145Q1WOS:001688349800001Q20000-0002-0097-61130009-0009-3810-08870000-0003-3765-32350000-0002-6382-54000000-0002-5896-0966