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

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)2.3(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 (1H NMR, IR, UV-Visible 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 µM, respectively. The fluorescence and molecular docking study interpret the intercalative DNA binding mode with the titled molecules.