Metal-assisted desulfurization of 2-thioorotic acid: Structure, theoretical (DFT) investigations, in vitro antibacterial and cytotoxic activity and DNA degradation ability of a copper(II) complex containing in situ formed bis(4-carboxylato-6-oxo-pyrimidine-2-yl)sulfide

Abstract Treatment of a dimethylsulfoxide solution of 2-thioorotic acid (THO) with copper(I) halides unexpectedly results in the formation of the [Cu(L)(DMSO) 2 ] complex, where L is the tetradentate N 2 O 2 -donor bis(4-carboxylato-6-oxo-pyrimidine-2-yl)sulfide dianion formed in situ by metal-assisted desulfurization of 2-thioorotic acid. The complex features a tetragonally distorted octahedral copper(II) center with two pyrimidine N atoms and two carboxylate O atoms of the ligand, forming a square plane, whereas two O atoms of DMSO solvate molecules occupy the axial positions. The molecular structure, electronic properties and the energetics of the metal–ligand interactions have been studied on the level of density functional calculations. The new compound was evaluated for its in vitro antibacterial activity, DNA degradation activity and for its efficacy as anticancer agent against different cancer and normal human and murine cell lines as well.