From coordination-induced tautomerism to therapeutics: Structural, supramolecular, and antimicrobial insights into a Hg (II)-thiosemicarbazone complex

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dc.contributor.authorChoudhury, Rizwana Begum
dc.contributor.authorShahnowaz, Toufique
dc.contributor.authorMukherjee, Souryadeep
dc.contributor.authorBaildya, Nabajyoti
dc.contributor.authorSahin, Onur
dc.contributor.authorChoudhury, Nurul Alam
dc.contributor.authorRoy, Subhadip
dc.date.accessioned2026-04-25T14:19:58Z
dc.date.available2026-04-25T14:19:58Z
dc.date.issued2026
dc.departmentSinop Üniversitesi
dc.description.abstractA 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.
dc.description.sponsorshipCSIR; DBT-BUILDER Programme [BT/INF/22/SP/45088/2022]; DST-FIST [SR/FST/LSI-560/2013]; Government Degree College, Dhar-managar, Tripura, India
dc.description.sponsorshipThis work was supported by a fellowship from CSIR to T.S. S.M. acknowledges funding from the DBT-BUILDER Programme (Grant No. BT/INF/22/SP/45088/2022) and DST-FIST (Grant No. SR/FST/LSI-560/2013) . S.R gratefully acknowledges the authorities of The ICFAI University, Tripura, for providing the necessary research facilities. S.A expresses sincere gratitude to Government Degree College, Dhar-managar, Tripura, India, for support.
dc.identifier.doi10.1016/j.molstruc.2026.145504
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.orcid0000-0002-0097-6113
dc.identifier.orcid0009-0009-3810-0887
dc.identifier.orcid0000-0003-3765-3235
dc.identifier.orcid0000-0002-6382-5400
dc.identifier.orcid0000-0002-5896-0966
dc.identifier.scopus2-s2.0-105029465145
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2026.145504
dc.identifier.urihttps://hdl.handle.net/11486/8299
dc.identifier.volume1360
dc.identifier.wosWOS:001688349800001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20260420
dc.subjectMercury(ii) complex
dc.subjectThiosemicarbazone
dc.subjectHirshfeld
dc.subjectDFT studies
dc.subjectAntibacterial properties
dc.titleFrom coordination-induced tautomerism to therapeutics: Structural, supramolecular, and antimicrobial insights into a Hg (II)-thiosemicarbazone complex
dc.typeArticle

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