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Title
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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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Type
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JournalPaper
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Keywords
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Zn(II) complex Crystal structure Supramolecular assemblies Hirshfeld surface analysis Anticancer Molecular docking
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Abstract
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In this article, synthesis of the novel zinc(II) complex [Zn(tren)(i-mnt)] from diethylenetriamine (tren) and 1,1- dicyano-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⋯S, N–H⋯N, and C–H⋯N type hydrogen bonds observed in 3D supramolecular packing. Hirshfeld Surface (HS) optimizations show prominent N⋯H/H⋯N (32%), S⋯H/H⋯S (21%), and C⋯H/H⋯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.
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Researchers
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Suman Adhikari (Not In First Six Researchers), Pranab Borah (Not In First Six Researchers), Akalesh Kumar Verma (Not In First Six Researchers), Ghodrat Mahmoudi (Not In First Six Researchers), Elies Molins (Not In First Six Researchers), Surajit Pathak (Fifth Researcher), Alakesh das (Fourth Researcher), Nabajyoti Baildya (Third Researcher), Sourav Nath (Second Researcher), Tirtha Bhattacharjee (First Researcher)
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