مشخصات پژوهش

صفحه نخست /Supramolecular assemblies of ...
عنوان Supramolecular assemblies of Zn(II) complex based on dithiolate-amine binary ligands: Synthesis, crystal structure, Hirshfeld surface, DFT, molecular docking, and anticancer studies
نوع پژوهش مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها Zn(II) complex Crystal structure Supramolecular assemblies Hirshfeld surface analysis Anticancer Molecular docking
چکیده 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.
پژوهشگران سومان ادهیکاری (نفر ششم به بعد)، Pranab Borah (نفر ششم به بعد)، Akalesh Kumar Verma (نفر ششم به بعد)، قدرت محمودی (نفر ششم به بعد)، الیس مولینز (نفر ششم به بعد)، Surajit Pathak (نفر پنجم)، Alakesh Das (نفر چهارم)، Nabajyoti Baildya (نفر سوم)، Sourav Nath (نفر دوم)، تیرثا باتاچشقجی (نفر اول)