Supramolecular assemblies of Zn(II) complex based on dithiolate-amine binary ligands: Synthesis, crystal structure, Hirshfeld surface, DFT, molecular docking, and anticancer studies

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dc.authorscopusidGhodrat Mahmoudi / 15765751200
dc.authorwosidGhodrat Mahmoudi / AAB-6892-2022
dc.contributor.authorBhattacharjee, Tirtha
dc.contributor.authorNath, Sourav
dc.contributor.authorBaildya, Nabajyoti
dc.contributor.authorDas, Alakesh
dc.contributor.authorPathak, Surajit
dc.contributor.authorMolins, Elies
dc.contributor.authorMahmoudi, Ghodrat
dc.contributor.authorVerma, Akalesh Kumar
dc.contributor.authorBorah, Pranab
dc.contributor.authorAdhikari, Suman
dc.date.accessioned2025-04-18T09:14:00Z
dc.date.available2025-04-18T09:14:00Z
dc.date.issued2024
dc.departmentİstinye Üniversitesi, Lisansüstü Eğitim Enstitüsü, Fen Bilimleri, Kimya Programı
dc.description.abstractIn this article, synthesis of the novel zinc(II) complex [Zn(tren)(i-mnt)] from diethylenetriamine (tren) and 1,1dicyano-2,2-ethylenedithiolate di-potassium salt (K2i-mnt) has been presented and characterized by spectroscopic methods. The trigonal bipyramidal geometry of [Zn(tren)(i-mnt)] in solid state has been confirmed by Xray diffraction analysis where stacked assembly of parallel chains interlinked by N-H & ctdot;S, N-H & ctdot;N, and C-H & ctdot;N type hydrogen bonds observed in 3D supramolecular packing. Hirshfeld Surface (HS) optimizations show prominent N & ctdot;H/H & ctdot;N (32%), S & ctdot;H/H & ctdot;S (21%), and C & ctdot;H/H & ctdot;C (18.5%) interactions that well corroborate with X-ray data. Moreover, Density Functional Theory (DFT) at B3LYP/6-31 g(d) and LMKLL/DZDP basis sets have been used to ascertain geometry and long-range interactions in the complex. In addition, DNA-binding analysis has been assessed by inspecting its binding capability to calf-thymus DNA (CT DNA) and cytotoxic effects of the complex, and K2i-mnt were investigated against Dalton's Lymphoma (DL) malignant cancer cells to assess their anticancer activity. The molecular docking study shows that the complex has a better binding affinity for 3DK8 (Protein Data Bank ID), leading to a higher inhibition constant and interactions.
dc.identifier.citationBhattacharjee, T., Nath, S., Baildya, N., Das, A., Pathak, S., Molins, E., ... & Adhikari, S. (2024). Supramolecular assemblies of Zn (II) complex based on dithiolate-amine binary ligands: Synthesis, crystal structure, Hirshfeld surface, DFT, molecular docking, and anticancer studies. Inorganic Chemistry Communications, 167, 112762.
dc.identifier.doi10.1016/j.inoche.2024.112762
dc.identifier.endpage14
dc.identifier.issn1387-7003
dc.identifier.issn1879-0259
dc.identifier.scopus2-s2.0-85196940744
dc.identifier.scopusqualityQ2
dc.identifier.startpage1
dc.identifier.urihttp://dx.doi.org/10.1016/j.inoche.2024.112762
dc.identifier.urihttps://hdl.handle.net/20.500.12713/6726
dc.identifier.volume167
dc.identifier.wosWOS:001262097900001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorMahmoudi, Ghodrat
dc.institutionauthoridGhodrat Mahmoudi / 0000-0002-4846-5283
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofInorganic chemistry communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectZn(II) Complex
dc.subjectCrystal Structure
dc.subjectSupramolecular Assemblies
dc.subjectHirshfeld Surface Analysis
dc.subjectAnticancer
dc.subjectMolecular Docking
dc.titleSupramolecular assemblies of Zn(II) complex based on dithiolate-amine binary ligands: Synthesis, crystal structure, Hirshfeld surface, DFT, molecular docking, and anticancer studies
dc.typeArticle

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