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

Bhattacharjee, TirthaNath, SouravBaildya, NabajyotiDas, AlakeshPathak, SurajitMolins, EliesMahmoudi, GhodratVerma, Akalesh KumarBorah, PranabAdhikari, Suman2025-04-182025-04-182024Bhattacharjee, 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, 112762.1387-70031879-0259http://dx.doi.org/10.1016/j.inoche.2024.112762https://hdl.handle.net/20.500.12713/6726In 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.eninfo:eu-repo/semantics/closedAccessZn(II) ComplexCrystal StructureSupramolecular AssembliesHirshfeld Surface AnalysisAnticancerMolecular DockingSupramolecular assemblies of Zn(II) complex based on dithiolate-amine binary ligands: Synthesis, crystal structure, Hirshfeld surface, DFT, molecular docking, and anticancer studiesArticle167114WOS:0012620979000012-s2.0-85196940744Q110.1016/j.inoche.2024.112762Q2