Synthesis, structure elucidation and dft study of a new thiazole-pyridine anchored nnn donor and it's cobalt(II) complex: In-vitro antitumor activity against U937 cancer cells, dna binding property and molecular docking study

authors	Bera, P; Aher, A; Brandao, P; Manna, SK; Bhattacharyya, I; Pramanik, C; Mandal, B; Das, S; Bera, P
nationality	International
journal	JOURNAL OF MOLECULAR STRUCTURE
author keywords	Thiazolyl pyridine; Cobalt(ii) complex; Cytotoxicity; Dna binding; Molecular docking
keywords	X-RAY CRYSTALLOGRAPHY; CU(II) COMPLEXES; FLUORESCENCE; DESIGN; LIGAND; ANTIBACTERIAL; LARGAZOLE; NI(II); CO(II); AGENTS
abstract	The reaction between 4-(2-bromoacetyl)benzonitrile and 2-benzoylpyridine thiosemicarbazone produces a tridentate NNN ligand, 4-(2-(2-(phenyl(pyridine-2-yl)methylene)hydrazinyl)thiazole-4-yl)benzonitrile (ppytbH). The ligand constructs an octahedral complex with composition [Co(ppytbH)(2)](ClO4)(2)center dot 3(H2O) (1) when reacted with cobalt(II) perchlorate salt in acetonitrile methanol (1:1) solution. The structures of ppytbH and 1 have been established by single X-ray crystallography, spectroscopic (H-1 NMR, IR, UVVisible and fluorescence), thermal and electrochemical methods. The chemical reactivity and HOMO- LUMO energy of the compounds have been calculated using Density Functional Theory (DFT). The compounds ppytbH and 1 exhibit potential anticancer activity against U937 human monocytic cells and IC50 values are found 12.76 +/- 0.75 and 12.83 +/- 1.37 mu M, respectively. The fluorescence and molecular docking study interpret the intercalative DNA binding mode with the titled molecules. (C) 2020 Elsevier B.V. All rights reserved.
publisher	ELSEVIER
issn	0022-2860
isbn	1872-8014
year published	2021
volume	1224
digital object identifier (doi)	10.1016/j.molstruc.2020.129015
web of science category	13
subject category	Chemistry, Physical
unique article identifier	WOS:000598739700006